Molecule

ID:76283

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄ClNO₅
Molecular Mass
287.69626
Exact Mass
287.05605023
Charge
0
InChI
InChI=1S/C10H12ClNO.C2H2O4/c11-9-4-2-1-3-8(9)10-7-12-5-6-13-10;3-1(4)2(5)6/h1-4,10,12H,5-7H2;(H,3,4)(H,5,6)
InChIKey
DVKWCLUMELMKMI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(=O)O.Clc1ccccc1C1CNCCO1
Isomeric Smiles
O=C(O)C(=O)O.N1CC(c2ccccc2Cl)OCC1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.43705258
LogD (pH = 7.4)
1.294753
Log P
1.976906
Molar Refractivity
52.8555
Polarizability
21.045898
Polar Surface Area
21.26
Rotatable Bonds
2
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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