Molecule

ID:47616

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂ClN₃O
Molecular Mass
225.67478
Exact Mass
225.0668897
Charge
0
InChI
InChI=1S/C10H12ClN3O/c11-7-2-1-3-8(12)10(7)14-5-4-13-9(15)6-14/h1-3H,4-6,12H2,(H,13,15)
InChIKey
LIEKYBBEDXQHJA-UHFFFAOYSA-N
Canonic Smiles
O=C1NCCN(C1)c1c(N)cccc1Cl
Isomeric Smiles
N1(c2c(N)cccc2Cl)CC(=O)NCC1
Calculated Properties
JChem
Acid pKa
13.434169
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.57727295
LogD (pH = 7.4)
0.5795705
Log P
0.5796002
Molar Refractivity
60.8263
Polarizability
22.363155
Polar Surface Area
58.36
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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