Molecule

ID:83397

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₆ClN₃O
Molecular Mass
325.79214
Exact Mass
325.09818983
Charge
0
InChI
InChI=1S/C18H16ClN3O/c19-18-14(13-20-21-15-7-3-1-4-8-15)11-12-17(23)22(18)16-9-5-2-6-10-16/h1-10,13,21H,11-12H2
InChIKey
UONAOLFJFMHXLC-UHFFFAOYSA-N
Canonic Smiles
O=C1CCC(=C(N1c1ccccc1)Cl)/C=N/Nc1ccccc1
Isomeric Smiles
N1(c2ccccc2)C(=C(/C=N/Nc2ccccc2)CCC1=O)Cl
Calculated Properties
JChem
Acid pKa
16.845514
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.924355
LogD (pH = 7.4)
3.959091
Log P
3.9612863
Molar Refractivity
103.288
Polarizability
34.888496
Polar Surface Area
44.7
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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