Molecule

ID:37474

General Information
Structure
Molecular Formula
C₁₂H₁₄N₂O
Molecular Mass
202.25236
Exact Mass
202.11061308
Charge
0
InChI
InChI=1S/C12H14N2O/c1-14-5-4-12-10(7-14)9-6-8(15)2-3-11(9)13-12/h2-3,6,13,15H,4-5,7H2,1H3
InChIKey
RSJHRJVOENGKLA-UHFFFAOYSA-N
Canonic Smiles
CN1Cc2c(CC1)[nH]c1c2cc(O)cc1
Isomeric Smiles
c1(ccc2c(c1)c1c([nH]2)CCN(C1)C)O
Calculated Properties
JChem
Acid pKa
6.799016
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-0.24792206
LogD (pH = 7.4)
0.96795624
Log P
1.4410274
Molar Refractivity
60.9656
Polarizability
24.249426
Polar Surface Area
39.26
Rotatable Bonds
0
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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