Molecule

ID:3323

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₄
Molecular Mass
195.17206
Exact Mass
195.05315777
Charge
0
InChI
InChI=1S/C9H9NO4/c1-6(11)14-10-9(13)7-4-2-3-5-8(7)12/h2-5,12H,1H3,(H,10,13)
InChIKey
PCFWLDHLJWUGSU-UHFFFAOYSA-N
Canonic Smiles
CC(=O)ONC(=O)c1ccccc1O
Isomeric Smiles
c1(c(cccc1)O)C(=O)NOC(=O)C
Calculated Properties
JChem
Acid pKa
8.008337
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.3086983
LogD (pH = 7.4)
1.2152792
Log P
1.310032
Molar Refractivity
48.0334
Polarizability
18.30657
Polar Surface Area
75.63
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.18
LOG S
-1.93
Solubility (Water)
2.28e+00 g/l
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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