Molecule

ID:81307

General Information
Structure
MolImage
Molecular Formula
C₁₅H₉ClN₂O₃
Molecular Mass
300.69656
Exact Mass
300.03016984
Charge
0
InChI
InChI=1S/C15H9ClN2O3/c16-9-5-7-10(8-6-9)17-18-13-11-3-1-2-4-12(11)14(19)21-15(13)20/h1-8,17H
InChIKey
KMHIUYDAEVHZNS-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)N/N=C/1\C(=O)OC(=O)c2c1cccc2
Isomeric Smiles
O1C(=O)/C(=N\Nc2ccc(cc2)Cl)/c2ccccc2C1=O
Calculated Properties
JChem
Acid pKa
12.335523
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.234484
LogD (pH = 7.4)
4.23448
Log P
4.234485
Molar Refractivity
78.849
Polarizability
29.270983
Polar Surface Area
67.76
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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