Molecule

ID:30755

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O
Molecular Mass
202.25236
Exact Mass
202.11061308
Charge
0
InChI
InChI=1S/C12H14N2O/c1-15-8-2-3-11-9(6-8)10-7-13-5-4-12(10)14-11/h2-3,6,13-14H,4-5,7H2,1H3
InChIKey
HWQBIEUTTWNYFT-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)c1CNCCc1[nH]2
Isomeric Smiles
c12c([nH]c3c1cc(cc3)OC)CCNC2
Calculated Properties
JChem
Acid pKa
16.244326
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.95815
LogD (pH = 7.4)
-0.8097158
Log P
1.2038735
Molar Refractivity
60.1532
Polarizability
24.324566
Polar Surface Area
37.05
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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