Molecule

ID:33168

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂ClN₃O
Molecular Mass
237.68548
Exact Mass
237.0668897
Charge
0
InChI
InChI=1S/C11H12ClN3O/c12-8-2-1-3-9-10(8)16-11(14-9)15-6-4-13-5-7-15/h1-3,13H,4-7H2
InChIKey
TWCCPNKMEBWDPV-UHFFFAOYSA-N
Canonic Smiles
Clc1cccc2c1oc(n2)N1CCNCC1
Isomeric Smiles
c1(nc2c(o1)c(Cl)ccc2)N1CCNCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.6935326
LogD (pH = 7.4)
0.9426285
Log P
2.1802757
Molar Refractivity
62.1852
Polarizability
25.019648
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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