Molecule

ID:116386

General Information
Structure
MolImage
Molecular Formula
C₈H₅Cl₂N₃O
Molecular Mass
230.0508
Exact Mass
228.98096716
Charge
0
InChI
InChI=1S/C8H5Cl2N3O/c9-4-1-2-5(6(10)3-4)7-12-13-8(11)14-7/h1-3H,(H2,11,13)
InChIKey
CFAKQLAZXZWZLX-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)Cl)c1nnc(o1)N
Isomeric Smiles
c1(oc(nn1)N)c1c(cc(cc1)Cl)Cl
Calculated Properties
JChem
Acid pKa
12.709993
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.042869
LogD (pH = 7.4)
2.0428672
Log P
2.042869
Molar Refractivity
65.8685
Polarizability
20.72084
Polar Surface Area
64.94
Rotatable Bonds
1
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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