Molecule

ID:6026

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇N₃O₆
Molecular Mass
323.30128
Exact Mass
323.11173528
Charge
0
InChI
InChI=1S/C14H17N3O6/c18-12(2-1-3-13(19)16-9-14(20)21)15-8-10-4-6-11(7-5-10)17(22)23/h4-7H,1-3,8-9H2,(H,15,18)(H,16,19)(H,20,21)
InChIKey
UCFVFUIGNWHAJJ-UHFFFAOYSA-N
Canonic Smiles
O=C(NCc1ccc(cc1)[N+](=O)[O-])CCCC(=O)NCC(=O)O
Isomeric Smiles
c1(ccc(cc1)[N+](=O)[O-])CNC(=O)CCCC(=O)NCC(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-3.30
LogD (pH = 5.5)
-1.82
Log P
0.02
Rotatable Bonds
9
H Donor
3
H Acceptors
6
Lipinski's Rule of Five
true
Acid pKa
3.65
Polar Surface Area
138.64
Polarizability
31.14
Molar Refractivity
78.59
LOG S
-2.48
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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