Molecule

ID:87463

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁N₃
Molecular Mass
161.20374
Exact Mass
161.09529737
Charge
0
InChI
InChI=1S/C9H11N3/c10-4-3-7-1-2-8-6-11-12-9(8)5-7/h1-2,5-6H,3-4,10H2,(H,11,12)
InChIKey
WPDRJEQNMNFKOY-UHFFFAOYSA-N
Canonic Smiles
NCCc1ccc2c(c1)[nH]nc2
Isomeric Smiles
n1cc2ccc(cc2[nH]1)CCN
Calculated Properties
JChem
Acid pKa
13.724326
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.2972543
LogD (pH = 7.4)
-1.5653815
Log P
0.71073735
Molar Refractivity
49.3015
Polarizability
19.819647
Polar Surface Area
54.7
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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