Molecule

ID:67137

General Information
Structure
MolImage
Molecular Formula
C₆H₈ClN₃
Molecular Mass
157.60082
Exact Mass
157.04067495
Charge
0
InChI
InChI=1S/C6H8ClN3/c1-9-4-2-3-10-6(7)5(4)8/h2-3H,8H2,1H3,(H,9,10)
InChIKey
PLOHMGUEAHHTKK-UHFFFAOYSA-N
Canonic Smiles
CNc1ccnc(c1N)Cl
Isomeric Smiles
c1(c(c(ccn1)NC)N)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.034550294
LogD (pH = 7.4)
0.22062029
Log P
0.22364742
Molar Refractivity
44.6614
Polarizability
15.508379
Polar Surface Area
50.94
Rotatable Bonds
1
Lipinski's Rule of Five
true
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
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References
Bioactivity
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