Molecule
ID:85534
General Information
Molecular Formula
C₁₅H₈Cl₂N₂O₃
Molecular Mass
335.14162
Exact Mass
333.99119749
Charge
0
InChI
InChI=1S/C15H8Cl2N2O3/c16-8-5-9(17)7-10(6-8)18-19-13-11-3-1-2-4-12(11)14(20)22-15(13)21/h1-7,18H
InChIKey
JCPMZTNOHLMTQV-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(N/N=C\2/C(=O)OC(=O)c3c2cccc3)cc(c1)Cl
Isomeric Smiles
O1C(=O)/C(=N/Nc2cc(cc(c2)Cl)Cl)/c2c(cccc2)C1=O
Calculated Properties
JChem
Acid pKa
11.702034
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.838529
LogD (pH = 7.4)
4.838508
Log P
4.8385296
Molar Refractivity
83.6538
Polarizability
31.212086
Polar Surface Area
67.76
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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