Molecule

ID:33139

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄ClN₃O
Molecular Mass
251.71206
Exact Mass
251.08253976
Charge
0
InChI
InChI=1S/C12H14ClN3O/c13-9-2-3-10-11(8-9)17-12(15-10)16-6-1-4-14-5-7-16/h2-3,8,14H,1,4-7H2
InChIKey
UOYWZGNXQWELDK-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)oc(n2)N1CCNCCC1
Isomeric Smiles
c1(nc2c(o1)cc(cc2)Cl)N1CCCNCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.9208399
LogD (pH = 7.4)
0.23188542
Log P
2.2402353
Molar Refractivity
67.0506
Polarizability
26.831095
Polar Surface Area
41.3
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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