Molecule

ID:75980

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O
Molecular Mass
188.22578
Exact Mass
188.09496301
Charge
0
InChI
InChI=1S/C11H12N2O/c1-13-7-6-11(12-13)10-4-2-9(8-14)3-5-10/h2-7,14H,8H2,1H3
InChIKey
VCVJSWDSNWXXJT-UHFFFAOYSA-N
Canonic Smiles
OCc1ccc(cc1)c1ccn(n1)C
Isomeric Smiles
n1(ccc(n1)c1ccc(cc1)CO)C
Calculated Properties
JChem
Acid pKa
14.93404
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.6667042
LogD (pH = 7.4)
1.6668302
Log P
1.6668319
Molar Refractivity
66.5415
Polarizability
22.326565
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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