Molecule

ID:74556

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₅N₃O₃
Molecular Mass
309.3193
Exact Mass
309.11134136
Charge
0
InChI
InChI=1S/C17H15N3O3/c21-17(14-6-2-4-8-16(14)20(22)23)18-10-9-12-11-19-15-7-3-1-5-13(12)15/h1-8,11,19H,9-10H2,(H,18,21)
InChIKey
HYRDPSCBCZDNDV-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1[N+](=O)[O-])NCCc1c[nH]c2c1cccc2
Isomeric Smiles
[N+](=O)(c1ccccc1C(=O)NCCc1c[nH]c2c1cccc2)[O-]
Calculated Properties
JChem
Acid pKa
12.691471
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.0994427
LogD (pH = 7.4)
3.0994408
Log P
3.0994427
Molar Refractivity
87.8119
Polarizability
33.492844
Polar Surface Area
90.71
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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