Molecule

ID:25615

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₃Cl₂NO₂
Molecular Mass
346.20732
Exact Mass
345.03233402
Charge
0
InChI
InChI=1S/C18H13Cl2NO2/c1-9-14(20)8-7-13-15(18(22)23)10(2)16(21-17(9)13)11-3-5-12(19)6-4-11/h3-8H,1-2H3,(H,22,23)
InChIKey
VMKRTBNGLFHQNX-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)c1nc2c(c(c1C)C(=O)O)ccc(c2C)Cl
Isomeric Smiles
c12nc(c(c(c1ccc(c2C)Cl)C(=O)O)C)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
3.3984141
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.96195
LogD (pH = 7.4)
2.651756
Log P
6.0564914
Molar Refractivity
91.6917
Polarizability
37.47789
Polar Surface Area
50.19
Rotatable Bonds
2
Lipinski's Rule of Five
false
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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