Molecule

ID:33137

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆ClN₃O
Molecular Mass
253.72794
Exact Mass
253.09818983
Charge
0
InChI
InChI=1S/C12H15N3O.ClH/c13-9-5-7-15(8-6-9)12-14-10-3-1-2-4-11(10)16-12;/h1-4,9H,5-8,13H2;1H
InChIKey
YHPVDPKQTSJNKW-UHFFFAOYSA-N
Canonic Smiles
NC1CCN(CC1)c1nc2c(o1)cccc2.Cl
Isomeric Smiles
c1(nc2c(o1)cccc2)N1CCC(CC1)N.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.6961292
LogD (pH = 7.4)
-1.161859
Log P
1.3233371
Molar Refractivity
62.0068
Polarizability
24.971321
Polar Surface Area
55.29
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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