Molecule

ID:3687

General Information
Structure
Molecular Formula
C₁₁H₁₃NO₂
Molecular Mass
191.22642
Exact Mass
191.09462866
Charge
0
InChI
InChI=1S/C11H13NO2/c12-10(11(13)14)9-5-7-3-1-2-4-8(7)6-9/h1-4,9-10H,5-6,12H2,(H,13,14)/t10-/m0/s1
InChIKey
GUDHMDVRURNAHL-JTQLQIEISA-N
Canonic Smiles
N[C@H](C(=O)O)C1Cc2c(C1)cccc2
Isomeric Smiles
N[C@@H](C1Cc2ccccc2C1)C(=O)O
Calculated Properties
JChem
Acid pKa
2.398571
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.7701237
LogD (pH = 7.4)
-0.7726168
Log P
-0.7700053
Molar Refractivity
52.8269
Polarizability
20.838854
Polar Surface Area
63.32
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.3
LOG S
-2.0
Solubility (Water)
1.90e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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