Molecule

ID:79818

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₄
Molecular Mass
195.17206
Exact Mass
195.05315777
Charge
0
InChI
InChI=1S/C9H9NO4/c1-4(11)5-2-6(9(13)14)7(10)3-8(5)12/h2-3,12H,10H2,1H3,(H,13,14)
InChIKey
RFJGMYWLVDNFMT-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1cc(C(=O)O)c(cc1O)N
Isomeric Smiles
O=C(c1c(cc(c(c1)C(=O)C)O)N)O
Calculated Properties
JChem
Acid pKa
4.838874
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
0.6068873
LogD (pH = 7.4)
-1.1648514
Log P
1.3559849
Molar Refractivity
50.3983
Polarizability
18.23327
Polar Surface Area
100.62
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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