Molecule

ID:2128

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₃
Molecular Mass
181.18854
Exact Mass
181.07389322
Charge
0
InChI
InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-2-1-3-7(11)4-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1
InChIKey
JZKXXXDKRQWDET-QMMMGPOBSA-N
Canonic Smiles
OC(=O)[C@H](Cc1cccc(c1)O)N
Isomeric Smiles
N[C@@H](Cc1cccc(O)c1)C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-1.50
LogD (pH = 5.5)
-1.49
Log P
-1.49
Rotatable Bonds
3
H Donor
3
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
2.00
Polar Surface Area
83.55
Polarizability
18.06
Molar Refractivity
47.10
LOG S
-0.98
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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