Molecule

ID:120331

General Information
Structure
Molecular Formula
C₁₄H₈ClNO₂
Molecular Mass
257.67182
Exact Mass
257.02435618
Charge
0
InChI
InChI=1S/C14H8ClNO2/c15-11-5-9-10(6-12(11)16)14(18)8-4-2-1-3-7(8)13(9)17/h1-6H,16H2
InChIKey
VMOJFUJVEWWUAV-UHFFFAOYSA-N
Canonic Smiles
O=C1c2cc(Cl)c(cc2C(=O)c2c1cccc2)N
Isomeric Smiles
c12c(C(=O)c3c(C1=O)cccc3)cc(c(c2)N)Cl
Calculated Properties
JChem
Acid pKa
18.446093
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.6938164
LogD (pH = 7.4)
2.6938248
Log P
2.6938248
Molar Refractivity
70.6562
Polarizability
26.321432
Polar Surface Area
60.16
Rotatable Bonds
0
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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