- InChI
- InChI=1S/C5H5N5O/c6-3-2-4(8-1-7-2)10-5(11)9-3/h1H,(H4,6,7,8,9,10,11)
- InChI Key
- DRAVOWXCEBXPTN-UHFFFAOYSA-N
- Formula
- C5H5N5O
- SMILES
- Nc1nc(O)nc2nc[nH]c12
- Molecular Weight1
- 151.13
- 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 | 0.7172 | Relay (1.0) Calculated Property | |
| ΔfG° | 258.11 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -11.34 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 141.12 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.42 | eV | Relay (1.0) Calculated Property |
| log10WS | [-3.40; -3.40] |
|
|
| log10WS | -3.40 | Aq. Solubility Prediction | |
| log10WS | -3.40 | Estimated Solubility | |
| logPoct/wat | -0.841 | Crippen Calculated Property | |
| McVol | 98.160 | ml/mol | McGowan Calculated Property |
| Pc | 6684.14 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 601.29 | K | Relay (1.0) Calculated Property |
| Tc | 986.31 | K | Relay (1.0) Calculated Property |
| Tfus | 643.16 | K | Relay (1.0) Calculated Property |
| Vc | 0.367 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to isoguanine.
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
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- McGowan Method
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