Molecule

ID:4362

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃N₃O
Molecular Mass
179.21902
Exact Mass
179.10586205
Charge
0
InChI
InChI=1S/C9H13N3O/c1-7(2)11-12-9(13)8-3-5-10-6-4-8/h3-7,11H,1-2H3,(H,12,13)
InChIKey
NYMGNSNKLVNMIA-UHFFFAOYSA-N
Canonic Smiles
CC(NNC(=O)c1ccncc1)C
Isomeric Smiles
O=C(NNC(C)C)c1ccncc1
Calculated Properties
JChem
Acid pKa
13.657229
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.2979463
LogD (pH = 7.4)
0.3066845
Log P
0.30679703
Molar Refractivity
60.9585
Polarizability
19.215254
Polar Surface Area
54.02
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.02
LOG S
-2.43
Solubility (Water)
6.74e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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