Molecule

ID:131161

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₈N₆O₇S
Molecular Mass
450.42582
Exact Mass
450.09576795
Charge
0
InChI
InChI=1S/C17H18N6O7S/c18-17-20-14-11(19-6-22(14)16-13(27)12(26)10(4-24)30-16)15(21-17)31-5-7-3-8(23(28)29)1-2-9(7)25/h1-3,6,10,12-13,16,24-27H,4-5H2,(H2,18,20,21)/t10-,12-,13-,16-/m0/s1
InChIKey
JXIKYSYYTDTHBG-SDPXSBNPSA-N
Canonic Smiles
OC[C@@H]1O[C@@H]([C@H]([C@H]1O)O)n1cnc2c1nc(N)nc2SCc1cc(ccc1O)[N+](=O)[O-]
Isomeric Smiles
c1cc(c(cc1[N+](=O)[O-])CSc1c2c(nc(n1)N)n(cn2)[C@@H]1[C@H]([C@H]([C@@H](O1)CO)O)O)O
Calculated Properties
JChem
Acid pKa
6.7797346
H Acceptors
11
H Donor
5
LogD (pH = 5.5)
0.45025757
LogD (pH = 7.4)
-0.22684114
Log P
0.47315332
Molar Refractivity
109.8679
Polarizability
41.583237
Polar Surface Area
205.59
Rotatable Bonds
6
Lipinski's Rule of Five
false
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