Molecule

ID:3841

General Information
Structure
Molecular Formula
C₈H₉NO₄
Molecular Mass
183.16136
Exact Mass
183.05315777
Charge
0
InChI
InChI=1S/C8H9NO4/c9-7(8(12)13)4-1-5(10)3-6(11)2-4/h1-3,7,10-11H,9H2,(H,12,13)/t7-/m0/s1
InChIKey
HOOWCUZPEFNHDT-ZETCQYMHSA-N
Canonic Smiles
OC(=O)[C@H](c1cc(O)cc(c1)O)N
Isomeric Smiles
N[C@H](C(=O)O)c1cc(O)cc(O)c1
Calculated Properties
JChem
LogD (pH = 7.4)
-2.20
LogD (pH = 5.5)
-2.08
Log P
-2.08
Rotatable Bonds
2
H Donor
4
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
1.37
Polar Surface Area
103.78
Polarizability
16.94
Molar Refractivity
44.32
LOG S
-0.53
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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