Molecule

ID:27156

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₆ClN₃O
Molecular Mass
325.79214
Exact Mass
325.09818983
Charge
0
InChI
InChI=1S/C18H16ClN3O/c1-2-11-6-8-12(9-7-11)16-10-14(18(23)22-20)13-4-3-5-15(19)17(13)21-16/h3-10H,2,20H2,1H3,(H,22,23)
InChIKey
ZSRQOAPJMSSEED-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1cc(nc2c1cccc2Cl)c1ccc(cc1)CC
Isomeric Smiles
n1c2c(c(cc1c1ccc(cc1)CC)C(=O)NN)cccc2Cl
Calculated Properties
JChem
Acid pKa
14.676003
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.279395
LogD (pH = 7.4)
4.2801657
Log P
4.2801757
Molar Refractivity
92.753
Polarizability
37.685963
Polar Surface Area
68.01
Rotatable Bonds
3
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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