Molecule

ID:53727

General Information
Structure
MolImage
Molecular Formula
C₉H₇ClN₄
Molecular Mass
206.63168
Exact Mass
206.03592392
Charge
0
InChI
InChI=1S/C9H7ClN4/c10-8-6(2-1-4-12-8)7-3-5-13-9(11)14-7/h1-5H,(H2,11,13,14)
InChIKey
DKCVVHMYFZBDAK-UHFFFAOYSA-N
Canonic Smiles
Nc1nccc(n1)c1cccnc1Cl
Isomeric Smiles
c1(c2nc(ncc2)N)c(nccc1)Cl
Calculated Properties
JChem
Acid pKa
16.444742
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.5356954
LogD (pH = 7.4)
1.5391761
Log P
1.5392207
Molar Refractivity
55.8421
Polarizability
21.671705
Polar Surface Area
64.69
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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