Molecule

ID:127046

General Information
Structure
MolImage
Molecular Formula
C₈H₉NO₄
Molecular Mass
183.16136
Exact Mass
183.05315777
Charge
0
InChI
InChI=1S/C8H9NO4/c9-7(8(12)13)4-1-2-5(10)6(11)3-4/h1-3,7,10-11H,9H2,(H,12,13)/t7-/m0/s1
InChIKey
ZBWTWPZGSGMRTG-ZETCQYMHSA-N
Canonic Smiles
OC(=O)[C@H](c1ccc(c(c1)O)O)N
Isomeric Smiles
c1cc(c(cc1[C@@H](C(=O)O)N)O)O
Calculated Properties
JChem
Acid pKa
1.3852949
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-2.0806983
LogD (pH = 7.4)
-2.1202981
Log P
-2.080399
Molar Refractivity
44.3231
Polarizability
17.334127
Polar Surface Area
103.78
Rotatable Bonds
2
Lipinski's Rule of Five
true
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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