Molecule

ID:16115

General Information
Structure
MolImage
Molecular Formula
C₆H₈ClN₃
Molecular Mass
157.60082
Exact Mass
157.04067495
Charge
0
InChI
InChI=1S/C6H8ClN3/c1-10(2)6-4-3-5(7)8-9-6/h3-4H,1-2H3
InChIKey
APSLTSHWUCNYLS-UHFFFAOYSA-N
Canonic Smiles
CN(c1ccc(nn1)Cl)C
Isomeric Smiles
n1nc(ccc1N(C)C)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.3023005
LogD (pH = 7.4)
1.3025239
Log P
1.3025267
Molar Refractivity
44.3726
Polarizability
15.338029
Polar Surface Area
29.02
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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