Molecule

ID:109489

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₄
Molecular Mass
212.20258
Exact Mass
212.07970687
Charge
0
InChI
InChI=1S/C7H10N2.C2H2O4/c8-9-6-7-4-2-1-3-5-7;3-1(4)2(5)6/h1-5,9H,6,8H2;(H,3,4)(H,5,6)
InChIKey
RCHUSXHCJLZTEY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(=O)O.NNCc1ccccc1
Isomeric Smiles
NNCc1ccccc1.OC(=O)C(=O)O
Calculated Properties
JChem
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.7029166
LogD (pH = 7.4)
0.9109416
Log P
0.91435885
Molar Refractivity
49.5083
Polarizability
15.05166
Polar Surface Area
38.05
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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