Molecule

ID:31138

General Information
Structure
MolImage
Molecular Formula
C₉H₈Cl₃N₃
Molecular Mass
264.53892
Exact Mass
262.97838031
Charge
0
InChI
InChI=1S/C9H7Cl2N3.ClH/c10-5-1-2-6(7(11)3-5)8-4-9(12)14-13-8;/h1-4H,(H3,12,13,14);1H
InChIKey
MQMCCXUXDUXKLK-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)Cl)c1n[nH]c(c1)N.Cl
Isomeric Smiles
c1(cc([nH]n1)N)c1c(cc(cc1)Cl)Cl.Cl
Calculated Properties
JChem
Acid pKa
14.104899
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.7761736
LogD (pH = 7.4)
2.7789247
Log P
2.77896
Molar Refractivity
58.0729
Polarizability
22.971306
Polar Surface Area
54.7
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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