CID 44900086
PubChem CID
44900086
Structure
Molecular Formula
Status
Non-live
Molecular Weight
423.4 g/mol
Dates
- Create:2010-03-23
Chemical Structure Depiction
ethyl 2-[5-oxo-1-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]piperazin-2-yl]acetate
InChI=1S/C18H21N3O7S/c1-2-28-17(24)9-12-10-19-15(22)11-20(12)16(23)7-8-21-18(25)13-5-3-4-6-14(13)29(21,26)27/h3-6,12H,2,7-11H2,1H3,(H,19,22)
QRLRBOAXBVTOAE-UHFFFAOYSA-N
CCOC(=O)CC1CNC(=O)CN1C(=O)CCN2C(=O)C3=CC=CC=C3S2(=O)=O
C18H21N3O7S
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
423.4 g/mol
Property Name
XLogP3-AA
Property Value
-0.6
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
423.11002119 g/mol
Property Name
Monoisotopic Mass
Property Value
423.11002119 g/mol
Property Name
Topological Polar Surface Area
Property Value
139 A^2
Property Name
Heavy Atom Count
Property Value
29
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
792
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
1
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