[(2S)-1-amino-3-(1H-imidazol-3-ium-5-yl)-1-oxopropan-2-yl]azanium
PubChem CID: 49786167
Connections displayed (default: 10).
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| Topological Polar Surface Area | 101.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 11.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 150.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(2S)-1-amino-3-(1H-imidazol-3-ium-5-yl)-1-oxopropan-2-yl]azanium |
| Prediction Hob | 1.0 |
| Xlogp | -1.4 |
| Molecular Formula | C6H12N4O+2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UMMQVDUMUMBTAV-YFKPBYRVSA-P |
| Fcsp3 | 0.3333333333333333 |
| Logs | -0.408 |
| Rotatable Bond Count | 3.0 |
| Logd | -1.665 |
| Compound Name | [(2S)-1-amino-3-(1H-imidazol-3-ium-5-yl)-1-oxopropan-2-yl]azanium |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 156.101 |
| Formal Charge | 2.0 |
| Monoisotopic Mass | 156.101 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 156.19 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.3986354363636362 |
| Inchi | InChI=1S/C6H10N4O/c7-5(6(8)11)1-4-2-9-3-10-4/h2-3,5H,1,7H2,(H2,8,11)(H,9,10)/p+2/t5-/m0/s1 |
| Smiles | C1=C(NC=[NH+]1)C[C@@H](C(=O)N)[NH3+] |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Benincasa Hispida (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Fagopyrum Esculentum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ficus Simplicissima (Plant) Rel Props:Source_db:cmaup_ingredients