Molecule
ID:57539
General Information
Molecular Formula
C₃H₄ClN₃
Molecular Mass
117.53696
Exact Mass
117.00937482
Charge
0
InChI
InChI=1S/C3H4ClN3/c1-2-5-3(4)7-6-2/h1H3,(H,5,6,7)
InChIKey
AEDKVRCTAMEXHJ-UHFFFAOYSA-N
Canonic Smiles
Clc1n[nH]c(n1)C
Isomeric Smiles
c1(nc(n[nH]1)Cl)C
Calculated Properties
JChem
Acid pKa
11.228946
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.6202323
LogD (pH = 7.4)
0.47166786
Log P
0.6225252
Molar Refractivity
28.8588
Polarizability
10.134519
Polar Surface Area
41.57
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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