Molecule

ID:40068

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅N₃O₄
Molecular Mass
277.2759
Exact Mass
277.10625598
Charge
0
InChI
InChI=1S/C13H15N3O4/c14-12(17)9-5-7-15(8-6-9)13(18)10-1-3-11(4-2-10)16(19)20/h1-4,9H,5-8H2,(H2,14,17)
InChIKey
WTRQTFDCQZCLFL-UHFFFAOYSA-N
Canonic Smiles
NC(=O)C1CCN(CC1)C(=O)c1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
C1CN(CCC1C(=O)N)C(=O)c1ccc(cc1)[N+](=O)[O-]
Calculated Properties
Provided by Enamine
CLogP
-0.73
H Donor
1
Polar Surface Area
106.54
Rotatable Bonds
3
JChem
Log P
0.48
LogD (pH = 7.4)
0.48
LogD (pH = 5.5)
0.48
Rotatable Bonds
3
H Donor
1
H Acceptors
4
Polar Surface Area
106.54
Molar Refractivity
71
Polarizability
27.16
Acid pKa
15.49
Lipinski's Rule of Five
true
LOG S
-3.04
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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