Molecule

ID:3374

General Information
Structure
Molecular Formula
C₁₀H₁₁NO
Molecular Mass
161.20044
Exact Mass
161.08406398
Charge
0
InChI
InChI=1S/C10H11NO/c1-7-3-2-4-9-8(7)5-6-11-10(9)12/h2-4H,5-6H2,1H3,(H,11,12)
InChIKey
RLLZPXDJYADIEU-UHFFFAOYSA-N
Canonic Smiles
O=C1NCCc2c1cccc2C
Isomeric Smiles
Cc1cccc2c1CCNC2=O
Calculated Properties
JChem
LogD (pH = 7.4)
1.60
LogD (pH = 5.5)
1.60
Log P
1.60
Rotatable Bonds
0
H Donor
1
H Acceptors
1
Lipinski's Rule of Five
true
Acid pKa
14.85
Polar Surface Area
29.10
Polarizability
17.55
Molar Refractivity
48.38
LOG S
-2.00
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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