Molecule

ID:31137

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂ClN₃O
Molecular Mass
225.67478
Exact Mass
225.0668897
Charge
0
InChI
InChI=1S/C10H11N3O.ClH/c1-14-9-5-3-2-4-7(9)8-6-10(11)13-12-8;/h2-6H,1H3,(H3,11,12,13);1H
InChIKey
SZDOTYBHNPAVAG-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1c1n[nH]c(c1)N.Cl
Isomeric Smiles
c1(cc([nH]n1)N)c1c(OC)cccc1.Cl
Calculated Properties
JChem
Acid pKa
14.073635
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.4107772
LogD (pH = 7.4)
1.4131687
Log P
1.4131993
Molar Refractivity
54.9265
Polarizability
21.749517
Polar Surface Area
63.93
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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