Molecule

ID:229

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂O₃
Molecular Mass
194.1873
Exact Mass
194.06914219
Charge
0
InChI
InChI=1S/C9H10N2O3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5,10H2,(H,11,14)(H,12,13)
InChIKey
HSMNQINEKMPTIC-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(cc1)N)NCC(=O)O
Isomeric Smiles
O=C(NCC(=O)O)c1ccc(N)cc1
Calculated Properties
JChem
LogD (pH = 7.4)
-3.60
LogD (pH = 5.5)
-2.10
Log P
-1.01
Rotatable Bonds
3
H Donor
3
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
2.70
Polar Surface Area
92.42
Polarizability
19.09
Molar Refractivity
50.82
LOG S
-1.69
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
Loading...
References
Loading...
Bioactivity
Loading...