Molecule

ID:36036

General Information
Structure
Molecular Formula
C₁₂H₁₄N₂O
Molecular Mass
202.25236
Exact Mass
202.11061308
Charge
0
InChI
InChI=1S/C12H14N2O/c1-15-8-2-3-9-10-7-13-5-4-11(10)14-12(9)6-8/h2-3,6,13-14H,4-5,7H2,1H3
InChIKey
DDIJCGUGXZYJQK-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)[nH]c1c2CNCC1
Isomeric Smiles
C1Cc2[nH]c3cc(ccc3c2CN1)OC
Calculated Properties
JChem
Acid pKa
15.839431
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.9600784
LogD (pH = 7.4)
-0.82051533
Log P
1.2038735
Molar Refractivity
60.1532
Polarizability
24.32418
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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