Molecule

ID:41782

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₀N₂O₄S
Molecular Mass
360.4274
Exact Mass
360.11437813
Charge
0
InChI
InChI=1S/C18H20N2O4S/c1-18(2,3)24-17(21)19-10-8-15-14(9-11-25-15)16(19)12-4-6-13(7-5-12)20(22)23/h4-7,9,11,16H,8,10H2,1-3H3
InChIKey
XEICDQFPQIZZQQ-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCc2c(C1c1ccc(cc1)[N+](=O)[O-])ccs2)OC(C)(C)C
Isomeric Smiles
C1CN(C(c2c1scc2)c1ccc(cc1)[N+](=O)[O-])C(=O)OC(C)(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.491782
LogD (pH = 7.4)
4.491782
Log P
4.491782
Molar Refractivity
96.2185
Polarizability
36.375526
Polar Surface Area
75.36
Rotatable Bonds
4
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