Molecule

ID:78673

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₇NO₃
Molecular Mass
295.33248
Exact Mass
295.12084341
Charge
0
InChI
InChI=1S/C18H17NO3/c1-13(2)15-6-3-14(4-7-15)5-12-18(20)16-8-10-17(11-9-16)19(21)22/h3-13H,1-2H3
InChIKey
BHCACZQHYFKUEH-UHFFFAOYSA-N
Canonic Smiles
CC(c1ccc(cc1)/C=C/C(=O)c1ccc(cc1)[N+](=O)[O-])C
Isomeric Smiles
[N+](=O)(c1ccc(cc1)C(=O)/C=C/c1ccc(cc1)C(C)C)[O-]
Calculated Properties
JChem
Acid pKa
16.556337
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
5.075319
LogD (pH = 7.4)
5.075319
Log P
5.075319
Molar Refractivity
88.3925
Polarizability
32.629955
Polar Surface Area
62.89
Rotatable Bonds
5
Lipinski's Rule of Five
false
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