Molecule

ID:91457

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₅N₃O₄
Molecular Mass
313.308
Exact Mass
313.10625598
Charge
0
InChI
InChI=1S/C16H15N3O4/c1-17(2)14-8-4-12(5-9-14)3-6-13-7-10-15(18(20)21)11-16(13)19(22)23/h3-11H,1-2H3
InChIKey
FUQVXPNRYJFXSG-UHFFFAOYSA-N
Canonic Smiles
CN(c1ccc(cc1)/C=C/c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])C
Isomeric Smiles
[N+](=O)(c1cc(c(cc1)/C=C/c1ccc(cc1)N(C)C)[N+](=O)[O-])[O-]
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
4.2221794
LogD (pH = 7.4)
4.3000107
Log P
4.3010993
Molar Refractivity
90.5908
Polarizability
32.06784
Polar Surface Area
94.88
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation