Molecule

ID:17489

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄ClN₃O
Molecular Mass
215.67996
Exact Mass
215.08253976
Charge
0
InChI
InChI=1S/C9H14ClN3O/c1-6(2)13-8(4-5-11-13)12-9(14)7(3)10/h4-7H,1-3H3,(H,12,14)
InChIKey
YIYHEKWPQOHKFS-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)Nc1ccnn1C(C)C)Cl
Isomeric Smiles
n1(c(NC(=O)C(C)Cl)ccn1)C(C)C
Calculated Properties
JChem
Acid pKa
13.078823
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.6075252
LogD (pH = 7.4)
1.6075965
Log P
1.6075983
Molar Refractivity
67.4922
Polarizability
21.182793
Polar Surface Area
46.92
Rotatable Bonds
3
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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