Molecule

ID:86779

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂ClN₃O
Molecular Mass
273.71758
Exact Mass
273.0668897
Charge
0
InChI
InChI=1S/C14H12ClN3O/c1-9-3-2-4-10(7-9)13(16)18-14(19)11-5-6-17-12(15)8-11/h2-8H,1H3,(H2,16,18,19)
InChIKey
QHEHNMYRHHIHIQ-UHFFFAOYSA-N
Canonic Smiles
Cc1cccc(c1)C(=N)NC(=O)c1ccnc(c1)Cl
Isomeric Smiles
N(C(=N)c1cccc(c1)C)C(=O)c1cc(ncc1)Cl
Calculated Properties
JChem
Acid pKa
13.132122
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.7849596
LogD (pH = 7.4)
2.7991168
Log P
2.7993011
Molar Refractivity
86.5952
Polarizability
28.11741
Polar Surface Area
65.84
Rotatable Bonds
2
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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