Molecule

ID:75950

General Information
Structure
Molecular Formula
C₉H₁₁N₃
Molecular Mass
161.20374
Exact Mass
161.09529737
Charge
0
InChI
InChI=1S/C9H11N3/c1-12-8-5-3-2-4-7(8)11-9(12)6-10/h2-5H,6,10H2,1H3
InChIKey
GFQZSGGPNZDNBC-UHFFFAOYSA-N
Canonic Smiles
NCc1nc2c(n1C)cccc2
Isomeric Smiles
n1(c2c(cccc2)nc1CN)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.7784152
LogD (pH = 7.4)
-0.089697555
Log P
0.68211496
Molar Refractivity
47.6656
Polarizability
19.822851
Polar Surface Area
43.84
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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