Molecule

ID:87698

General Information
Structure
Molecular Formula
C₇H₇N₃
Molecular Mass
133.15058
Exact Mass
133.06399724
Charge
0
InChI
InChI=1S/C7H7N3/c8-5-6-2-1-3-7(4-6)10-9/h1-4,10H,9H2
InChIKey
SBOSIWQIJOMACM-UHFFFAOYSA-N
Canonic Smiles
NNc1cccc(c1)C#N
Isomeric Smiles
N(c1cc(ccc1)C#N)N
Calculated Properties
JChem
Acid pKa
19.90245
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.0546573
LogD (pH = 7.4)
1.2184398
Log P
1.2209846
Molar Refractivity
41.4863
Polarizability
14.719872
Polar Surface Area
61.84
Rotatable Bonds
1
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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