Molecule

ID:76667

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O₅
Molecular Mass
252.22338
Exact Mass
252.07462149
Charge
0
InChI
InChI=1S/C11H12N2O5/c1-6-4-8(13(16)17)5-9(11(15)18-3)10(6)12-7(2)14/h4-5H,1-3H3,(H,12,14)
InChIKey
CTRBXYMUCRFWGM-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(cc(c1NC(=O)C)C)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(c(c(c1)C(=O)OC)NC(=O)C)C)[O-]
Calculated Properties
JChem
Acid pKa
12.155634
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.3178387
LogD (pH = 7.4)
2.3178315
Log P
2.3178387
Molar Refractivity
65.3122
Polarizability
23.395382
Polar Surface Area
101.22
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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