CID 25557237
PubChem CID
25557237
Structure
Molecular Formula
Status
Non-live
Molecular Weight
400.4 g/mol
Dates
- Create:2009-05-27
Chemical Structure Depiction
2-[[(6S)-3-amino-6-ethyl-4-(trifluoromethyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl]amino]acetate
InChI=1S/C17H18F3N3O3S/c1-2-7-3-4-9-8(5-7)12(17(18,19)20)11-13(21)14(27-16(11)23-9)15(26)22-6-10(24)25/h7H,2-6,21H2,1H3,(H,22,26)(H,24,25)/p-1/t7-/m0/s1
FEVRTWJJTBZBHO-ZETCQYMHSA-M
CC[C@H]1CCC2=C(C1)C(=C3C(=C(SC3=N2)C(=O)NCC(=O)[O-])N)C(F)(F)F
C17H17F3N3O3S-
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
400.4 g/mol
Property Name
XLogP3-AA
Property Value
4.8
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
9
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
400.09427207 g/mol
Property Name
Monoisotopic Mass
Property Value
400.09427207 g/mol
Property Name
Topological Polar Surface Area
Property Value
136 A^2
Property Name
Heavy Atom Count
Property Value
27
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
586
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes
Old substance
CONTENTS