Molecule

ID:75874

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃
Molecular Mass
187.24102
Exact Mass
187.11094743
Charge
0
InChI
InChI=1S/C11H13N3/c1-9-13-6-7-14(9)11-5-3-2-4-10(11)8-12/h2-7H,8,12H2,1H3
InChIKey
JCHDRPRQPSKZQK-UHFFFAOYSA-N
Canonic Smiles
NCc1ccccc1n1ccnc1C
Isomeric Smiles
n1c(n(c2ccccc2CN)cc1)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.9637814
LogD (pH = 7.4)
-1.3510919
Log P
0.9852435
Molar Refractivity
66.9205
Polarizability
22.582384
Polar Surface Area
43.84
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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