Molecule

ID:60300

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₈N₄O₅
Molecular Mass
358.34862
Exact Mass
358.1277197
Charge
0
InChI
InChI=1S/C17H18N4O5/c1-18(2)13-7-5-11(9-15(13)20(23)24)17(22)12-6-8-14(19(3)4)16(10-12)21(25)26/h5-10H,1-4H3
InChIKey
ZVDVILJUONZMJX-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(c(c1)[N+](=O)[O-])N(C)C)c1ccc(c(c1)[N+](=O)[O-])N(C)C
Isomeric Smiles
c1([N+](=O)[O-])c(ccc(c1)C(=O)c1cc([N+](=O)[O-])c(cc1)N(C)C)N(C)C
Calculated Properties
JChem
H Acceptors
7
H Donor
0
LogD (pH = 5.5)
3.528653
LogD (pH = 7.4)
3.5286548
Log P
3.528655
Molar Refractivity
100.1401
Polarizability
35.412476
Polar Surface Area
115.19
Rotatable Bonds
6
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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