Molecule

ID:1350

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇NO₂
Molecular Mass
207.26888
Exact Mass
207.12592879
Charge
0
InChI
InChI=1S/C12H17NO2/c1-3-13-9(2)6-10-4-5-11-12(7-10)15-8-14-11/h4-5,7,9,13H,3,6,8H2,1-2H3
InChIKey
PVXVWWANJIWJOO-UHFFFAOYSA-N
Canonic Smiles
CCNC(Cc1ccc2c(c1)OCO2)C
Isomeric Smiles
O1c2cc(CC(NCC)C)ccc2OC1
Calculated Properties
JChem
LogD (pH = 7.4)
-0.46
LogD (pH = 5.5)
-1.01
Log P
2.22
Rotatable Bonds
4
H Donor
1
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
10.22
Polar Surface Area
30.49
Polarizability
23.65
Molar Refractivity
59.00
LOG S
-2.07
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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