Molecule

ID:55002

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄ClN₃O
Molecular Mass
227.69066
Exact Mass
227.08253976
Charge
0
InChI
InChI=1S/C10H13N3O.ClH/c1-12-8-4-3-7(6-11)5-9(8)13(2)10(12)14;/h3-5H,6,11H2,1-2H3;1H
InChIKey
BVVVQRRQNJMHFY-UHFFFAOYSA-N
Canonic Smiles
NCc1ccc2c(c1)n(C)c(=O)n2C.Cl
Isomeric Smiles
c1(=O)n(c2c(n1C)ccc(c2)CN)C.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.6126378
LogD (pH = 7.4)
-1.5750445
Log P
0.36117658
Molar Refractivity
54.7
Polarizability
20.803158
Polar Surface Area
49.57
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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