Molecule

ID:45110

General Information
Structure
Molecular Formula
C₁₈H₁₃ClO₄
Molecular Mass
328.74642
Exact Mass
328.05023658
Charge
0
InChI
InChI=1S/C18H13ClO4/c1-22-14-5-2-11(3-6-14)15(10-18(20)21)17-9-12-8-13(19)4-7-16(12)23-17/h2-10H,1H3,(H,20,21)/b15-10+
InChIKey
ZWSLTVKCHIZWRU-XNTDXEJSSA-N
Canonic Smiles
COc1ccc(cc1)/C(=C\C(=O)O)/c1cc2c(o1)ccc(c2)Cl
Isomeric Smiles
c1(/C(=C/C(=O)O)/c2ccc(cc2)OC)oc2c(c1)cc(cc2)Cl
Calculated Properties
JChem
Acid pKa
3.9822593
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.568261
LogD (pH = 7.4)
0.92562556
Log P
4.094783
Molar Refractivity
96.5992
Polarizability
34.53646
Polar Surface Area
59.67
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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