Molecule

ID:59552

General Information
Structure
Molecular Formula
C₁₀H₇ClO₃
Molecular Mass
210.61378
Exact Mass
210.00837176
Charge
0
InChI
InChI=1S/C10H7ClO3/c1-5-2-10(13)14-9-4-8(12)7(11)3-6(5)9/h2-4,12H,1H3
InChIKey
JTXAGHXRIBLWES-UHFFFAOYSA-N
Canonic Smiles
O=c1cc(C)c2c(o1)cc(c(c2)Cl)O
Isomeric Smiles
c12c(c(cc(=O)o1)C)cc(c(c2)O)Cl
Calculated Properties
JChem
Acid pKa
6.246044
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.3121326
LogD (pH = 7.4)
1.2436734
Log P
2.3832335
Molar Refractivity
52.6163
Polarizability
20.078844
Polar Surface Area
46.53
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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