Molecule

ID:102414

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₄
Molecular Mass
197.18794
Exact Mass
197.06880784
Charge
0
InChI
InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)
InChIKey
WTDRDQBEARUVNC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(Cc1ccc(c(c1)O)O)N
Isomeric Smiles
NC(Cc1cc(O)c(O)cc1)C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-1.80
LogD (pH = 5.5)
-1.79
Log P
-1.79
Rotatable Bonds
3
H Donor
4
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
1.65
Polar Surface Area
103.78
Polarizability
19.06
Molar Refractivity
49.08
LOG S
-0.58
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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