CID 29072081
PubChem CID
29072081
Structure
Molecular Formula
Status
Non-live
Molecular Weight
485.5 g/mol
Dates
- Create:2009-05-28
Chemical Structure Depiction
(2Z)-6-hydroxy-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-4-methyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
InChI=1S/C26H32N2O7/c1-16-11-19(30)18(15-28-7-5-27(6-8-28)9-10-29)25-23(16)24(31)20(35-25)12-17-13-21(32-2)26(34-4)22(14-17)33-3/h11-14,29-30H,5-10,15H2,1-4H3/p+1/b20-12-
CKILOHRSJBFIEZ-NDENLUEZSA-O
CC1=CC(=C(C2=C1C(=O)/C(=C/C3=CC(=C(C(=C3)OC)OC)OC)/O2)C[NH+]4CCN(CC4)CCO)O
C26H33N2O7+
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
485.5 g/mol
Property Name
XLogP3-AA
Property Value
2.5
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Property Name
Rotatable Bond Count
Property Value
8
Property Name
Exact Mass
Property Value
485.22877640 g/mol
Property Name
Monoisotopic Mass
Property Value
485.22877640 g/mol
Property Name
Topological Polar Surface Area
Property Value
102 A^2
Property Name
Heavy Atom Count
Property Value
35
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
727
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
Old substance
Old substance
CONTENTS