Molecule

ID:83288

General Information
Structure
Molecular Formula
C₁₇H₁₆N₂O₃
Molecular Mass
296.32054
Exact Mass
296.11609238
Charge
0
InChI
InChI=1S/C17H16N2O3/c1-18(2)14-10-7-13(8-11-14)9-12-17(20)15-5-3-4-6-16(15)19(21)22/h3-12H,1-2H3
InChIKey
WWBZSFNCVAEBNJ-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1[N+](=O)[O-])/C=C/c1ccc(cc1)N(C)C
Isomeric Smiles
[N+](=O)(c1c(cccc1)C(=O)/C=C/c1ccc(cc1)N(C)C)[O-]
Calculated Properties
JChem
Acid pKa
16.085293
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.8704221
LogD (pH = 7.4)
3.9374285
Log P
3.9383533
Molar Refractivity
88.6303
Polarizability
32.00853
Polar Surface Area
66.13
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