Molecule

ID:38518

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅N₃O₈
Molecular Mass
341.2735
Exact Mass
341.08591446
Charge
0
InChI
InChI=1S/C13H15N3O8/c1-13(2,3)24-12(19)14-10(11(17)18)8-5-4-7(15(20)21)6-9(8)16(22)23/h4-6,10H,1-3H3,(H,14,19)(H,17,18)
InChIKey
QYANBEZKQKCNBS-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)NC(c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])C(=O)O
Isomeric Smiles
c1c(cc(c(c1)C(C(=O)O)NC(=O)OC(C)(C)C)[N+](=O)[O-])[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
2.4559388
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
-0.7605517
LogD (pH = 7.4)
-1.352054
Log P
2.1610196
Molar Refractivity
79.8837
Polarizability
29.711243
Polar Surface Area
167.27
Rotatable Bonds
7
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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