Molecule

ID:42116

General Information
Structure
MolImage
Molecular Formula
C₇H₉N₃O
Molecular Mass
151.16586
Exact Mass
151.07456192
Charge
0
InChI
InChI=1S/C7H9N3O/c8-7(11)10-5-6-2-1-3-9-4-6/h1-4H,5H2,(H3,8,10,11)
InChIKey
PWHUPFOHNXWYSH-UHFFFAOYSA-N
Canonic Smiles
NC(=O)NCc1cccnc1
Isomeric Smiles
C(=O)(NCc1cnccc1)N
Calculated Properties
JChem
Acid pKa
14.632375
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-0.7058516
LogD (pH = 7.4)
-0.63437015
Log P
-0.6333571
Molar Refractivity
40.495
Polarizability
15.467981
Polar Surface Area
68.01
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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