Molecule

ID:2542

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃O₄
Molecular Mass
251.23862
Exact Mass
251.09060591
Charge
0
InChI
InChI=1S/C11H13N3O4/c1-6(15)13-8-3-2-7(11(17)18)4-9(8)14-10(16)5-12/h2-4H,5,12H2,1H3,(H,13,15)(H,14,16)(H,17,18)
InChIKey
FJGXEWVOOHZQDN-UHFFFAOYSA-N
Canonic Smiles
NCC(=O)Nc1cc(ccc1NC(=O)C)C(=O)O
Isomeric Smiles
CC(=O)Nc1ccc(cc1NC(=O)CN)C(=O)O
Calculated Properties
JChem
Acid pKa
4.0231595
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-3.084954
LogD (pH = 7.4)
-3.167659
Log P
-3.079837
Molar Refractivity
66.3999
Polarizability
24.037151
Polar Surface Area
121.52
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.21
LOG S
-3.1
Solubility (Water)
2.29e-01 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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