![Nicotinic acid, 6-[n-[(2-acetamido-3-hydro-4-oxo-6-pteridinyl)methyl]acetamido]](/cid/56-481-6/Nicotinic-acid-6-n-2-acetamido-3-hydro-4-oxo-6-pteridinyl-methyl-acetamido.png "Nicotinic acid, 6-[n-[(2-acetamido-3-hydro-4-oxo-6-pteridinyl)methyl]acetamido]")
- InChI
- InChI=1S/C17H15N7O5/c1-8(25)20-17-22-14-13(15(27)23-17)21-11(6-19-14)7-24(9(2)26)12-4-3-10(5-18-12)16(28)29/h3-6H,7H2,1-2H3,(H,28,29)(H2,19,20,22,23,25,27)
- InChI Key
- VXUFKCGJKUZANA-UHFFFAOYSA-N
- Formula
- C17H15N7O5
- SMILES
-
CC(=O)Nc1nc2ncc(CN(C(C)=O)c3cc
c(C(=O)O)cn3)nc2c(=O)[nH]1 - Molecular Weight1
- 397.34
- CAS
- 30958-64-6
- ω : Acentric Factor.
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 1.2119 | Relay (1.0) Calculated Property | |
| ΔfG° | 41.64 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -482.54 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 178.48 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.42 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.65 | Relay (1.0) Calculated Property | |
| logPoct/wat | -0.164 | Crippen Calculated Property | |
| McVol | 269.720 | ml/mol | McGowan Calculated Property |
| Pc | 3558.73 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 729.78 | K | Relay (1.0) Calculated Property |
| Tc | 1247.30 | K | Relay (1.0) Calculated Property |
| Tfus | 625.48 | K | Relay (1.0) Calculated Property |
| Vc | 0.977 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- McGowan Method
- NIST Webbook
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