Molecule

ID:124159

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₂ClNO₂
Molecular Mass
285.72498
Exact Mass
285.05565631
Charge
0
InChI
InChI=1S/C16H12ClNO2/c1-9-13-8-12(18)6-7-14(13)20-16(9)15(19)10-2-4-11(17)5-3-10/h2-8H,18H2,1H3
InChIKey
XFJAUSKFTRLYRA-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)C(=O)c1oc2c(c1C)cc(cc2)N
Isomeric Smiles
c1(c(c2c(o1)ccc(c2)N)C)C(=O)c1ccc(cc1)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.7977319
LogD (pH = 7.4)
3.8002315
Log P
3.8002634
Molar Refractivity
79.8985
Polarizability
31.126884
Polar Surface Area
56.23
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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