Molecule

ID:2043

General Information
Structure
MolImage
Molecular Formula
C₄H₄ClN₃
Molecular Mass
129.54766
Exact Mass
129.00937482
Charge
0
InChI
InChI=1S/C4H4ClN3/c5-3-1-7-2-4(6)8-3/h1-2H,(H2,6,8)
InChIKey
JTPXVCKCLBROOJ-UHFFFAOYSA-N
Canonic Smiles
Nc1cncc(n1)Cl
Isomeric Smiles
Nc1cncc(Cl)n1
Calculated Properties
JChem
Acid pKa
19.58429
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.12765327
LogD (pH = 7.4)
0.12765437
Log P
0.12765439
Molar Refractivity
32.6242
Polarizability
11.69336
Polar Surface Area
51.8
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.63
LOG S
-0.37
Solubility (Water)
5.59e+01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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