Molecule

ID:121252

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₆ClN₃O
Molecular Mass
229.70654
Exact Mass
229.09818983
Charge
0
InChI
InChI=1S/C10H15N3O.ClH/c1-12-10(14)7-4-5-9(13(2)3)8(11)6-7;/h4-6H,11H2,1-3H3,(H,12,14);1H
InChIKey
GKOUWOOTWVWRAB-UHFFFAOYSA-N
Canonic Smiles
CNC(=O)c1ccc(c(c1)N)N(C)C.Cl
Isomeric Smiles
c1(c(ccc(C(=O)NC)c1)N(C)C)N.Cl
Calculated Properties
JChem
Acid pKa
15.766297
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.32363042
LogD (pH = 7.4)
0.32664156
Log P
0.3266801
Molar Refractivity
59.1621
Polarizability
20.964342
Polar Surface Area
58.36
Rotatable Bonds
2
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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