Molecule

ID:66593

General Information
Structure
MolImage
Molecular Formula
C₄H₄ClN₃
Molecular Mass
129.54766
Exact Mass
129.00937482
Charge
0
InChI
InChI=1S/C4H4ClN3/c5-3-1-2-7-4(6)8-3/h1-2H,(H2,6,7,8)
InChIKey
DBGFGNCFYUNXLD-UHFFFAOYSA-N
Canonic Smiles
Clc1ccnc(n1)N
Isomeric Smiles
c1(nc(ccn1)Cl)N
Calculated Properties
JChem
Polarizability
11.684103
Polar Surface Area
51.8
Rotatable Bonds
0
Lipinski's Rule of Five
true
Acid pKa
16.18232
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.7202309
LogD (pH = 7.4)
0.72377205
Log P
0.72381735
Molar Refractivity
33.2348
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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