Molecule

ID:124182

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N₃O₄
Molecular Mass
263.24932
Exact Mass
263.09060591
Charge
0
InChI
InChI=1S/C12H13N3O4/c16-10-7-15(6-5-13-10)12(19)14-9-4-2-1-3-8(9)11(17)18/h1-4H,5-7H2,(H,13,16)(H,14,19)(H,17,18)
InChIKey
NTLCRYDYCLNBEI-UHFFFAOYSA-N
Canonic Smiles
O=C1NCCN(C1)C(=O)Nc1ccccc1C(=O)O
Isomeric Smiles
C(=O)(N1CC(=O)NCC1)Nc1c(C(=O)O)cccc1
Calculated Properties
JChem
Acid pKa
3.5305083
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-1.6067882
LogD (pH = 7.4)
-3.0105112
Log P
0.3555375
Molar Refractivity
67.4818
Polarizability
24.799858
Polar Surface Area
98.74
Rotatable Bonds
2
Lipinski's Rule of Five
true
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
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References
Bioactivity
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