Molecule

ID:4713

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁NO₃
Molecular Mass
205.20994
Exact Mass
205.07389322
Charge
0
InChI
InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)/t10-/m0/s1
InChIKey
XGILAAMKEQUXLS-JTQLQIEISA-N
Canonic Smiles
OC(=O)[C@H](Cc1c[nH]c2c1cccc2)O
Isomeric Smiles
[nH]1cc(c2ccccc12)C[C@@H](C(=O)O)O
Calculated Properties
JChem
Acid pKa
4.141373
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-0.09106052
LogD (pH = 7.4)
-1.7892182
Log P
1.2832588
Molar Refractivity
54.5453
Polarizability
22.178171
Polar Surface Area
73.32
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.33
LOG S
-1.99
Solubility (Water)
2.12e+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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