Molecule

ID:61396

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄N₂O
Molecular Mass
190.24166
Exact Mass
190.11061308
Charge
0
InChI
InChI=1S/C11H14N2O/c1-8(2)13-10-6-4-3-5-9(10)12-11(13)7-14/h3-6,8,14H,7H2,1-2H3
InChIKey
IJXQWUGHKOHMKR-UHFFFAOYSA-N
Canonic Smiles
OCc1nc2c(n1C(C)C)cccc2
Isomeric Smiles
c1(n(c2c(n1)cccc2)C(C)C)CO
Calculated Properties
JChem
Acid pKa
13.971413
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.5144998
LogD (pH = 7.4)
1.56174
Log P
1.5623797
Molar Refractivity
55.1755
Polarizability
22.567225
Polar Surface Area
38.05
Rotatable Bonds
2
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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