Molecule

ID:51458

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂ClNO₃
Molecular Mass
277.70298
Exact Mass
277.05057093
Charge
0
InChI
InChI=1S/C14H12ClNO3/c1-18-13-11(16)7-10(15)8-12(13)19-14(17)9-5-3-2-4-6-9/h2-8H,16H2,1H3
InChIKey
NWNYABASHUUMHW-UHFFFAOYSA-N
Canonic Smiles
COc1c(cc(cc1N)Cl)OC(=O)c1ccccc1
Isomeric Smiles
c1(c(c(cc(c1)Cl)N)OC)OC(=O)c1ccccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.251041
LogD (pH = 7.4)
3.252115
Log P
3.2521286
Molar Refractivity
73.8293
Polarizability
28.024414
Polar Surface Area
61.55
Rotatable Bonds
4
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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