Molecule

ID:81972

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO
Molecular Mass
149.18974
Exact Mass
149.08406398
Charge
0
InChI
InChI=1S/C9H11NO/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-2,5H,3-4,6,10H2
InChIKey
WQXWNTPLZFVZNX-UHFFFAOYSA-N
Canonic Smiles
NCc1ccc2c(c1)CCO2
Isomeric Smiles
O1c2c(cc(cc2)CN)CC1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.0093348
LogD (pH = 7.4)
-1.0920893
Log P
0.9812315
Molar Refractivity
44.3042
Polarizability
17.24876
Polar Surface Area
35.25
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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