Molecule

ID:88495

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NO₂
Molecular Mass
191.22642
Exact Mass
191.09462866
Charge
0
InChI
InChI=1S/C11H13NO2/c1-11(2)9(12-10(13)14-11)8-6-4-3-5-7-8/h3-7,9H,1-2H3,(H,12,13)/t9-/m1/s1
InChIKey
HSQRCAULDOQKPF-SECBINFHSA-N
Canonic Smiles
O=C1N[C@@H](C(O1)(C)C)c1ccccc1
Isomeric Smiles
O1C(=O)N[C@H](c2ccccc2)C1(C)C
Calculated Properties
JChem
Acid pKa
12.614569
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.1225457
LogD (pH = 7.4)
2.1225436
Log P
2.1225457
Molar Refractivity
52.357
Polarizability
20.703234
Polar Surface Area
38.33
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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