Molecule

ID:2378

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₂O₄
Molecular Mass
224.21328
Exact Mass
224.07970687
Charge
0
InChI
InChI=1S/C10H12N2O4/c13-9(14)8(11-10(15)12-16)6-7-4-2-1-3-5-7/h1-5,8,16H,6H2,(H,13,14)(H2,11,12,15)/t8-/m0/s1
InChIKey
IOFPEOPOAMOMBE-QMMMGPOBSA-N
Canonic Smiles
ONC(=O)N[C@H](C(=O)O)Cc1ccccc1
Isomeric Smiles
N([C@H](C(=O)O)Cc1ccccc1)C(=O)NO
Calculated Properties
JChem
Acid pKa
3.7983968
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
-1.1440202
LogD (pH = 7.4)
-2.7042477
Log P
0.5597344
Molar Refractivity
55.0014
Polarizability
21.271824
Polar Surface Area
98.66
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.08
LOG S
-2.23
Solubility (Water)
1.32e+00 g/l
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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