CID 6019965
PubChem CID
6019965
Structure
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
448.4 g/mol
Dates
- Create:2005-09-13
Chemical Structure Depiction
(4Z)-2-(1,3-benzothiazol-2-yl)-4-[[2-(4-nitrophenyl)hydrazinyl]methylidene]-5-(trifluoromethyl)pyrazol-3-one
InChI=1S/C18H11F3N6O3S/c19-18(20,21)15-12(9-22-24-10-5-7-11(8-6-10)27(29)30)16(28)26(25-15)17-23-13-3-1-2-4-14(13)31-17/h1-9,22,24H/b12-9-
CNGXQLJPLVRPSF-XFXZXTDPSA-N
C1=CC=C2C(=C1)N=C(S2)N3C(=O)/C(=C\NNC4=CC=C(C=C4)[N+](=O)[O-])/C(=N3)C(F)(F)F
C18H11F3N6O3S
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
448.4 g/mol
Property Name
XLogP3-AA
Property Value
5.7
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
11
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
448.05654389 g/mol
Property Name
Monoisotopic Mass
Property Value
448.05654389 g/mol
Property Name
Topological Polar Surface Area
Property Value
144 A^2
Property Name
Heavy Atom Count
Property Value
31
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
778
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
1
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
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CONTENTS