Molecule

ID:40948

General Information
Structure
Molecular Formula
C₅H₆ClN₃
Molecular Mass
143.57424
Exact Mass
143.02502489
Charge
0
InChI
InChI=1S/C5H6ClN3/c6-4-2-1-3-5(8-4)9-7/h1-3H,7H2,(H,8,9)
InChIKey
HFTSPKIAXHZROA-UHFFFAOYSA-N
Canonic Smiles
NNc1cccc(n1)Cl
Isomeric Smiles
n1c(NN)cccc1Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.525241
LogD (pH = 7.4)
1.5653596
Log P
1.5658954
Molar Refractivity
39.7874
Polarizability
13.949596
Polar Surface Area
50.94
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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