CID 44165586
PubChem CID
44165586
Structure
Molecular Formula
Status
Non-live
Molecular Weight
360.4 g/mol
Dates
- Create:2009-08-24
Chemical Structure Depiction
2-[(E)-1-cyano-2-(3-methoxy-4-propan-2-yloxyphenyl)ethenyl]quinazolin-4-olate
InChI=1S/C21H19N3O3/c1-13(2)27-18-9-8-14(11-19(18)26-3)10-15(12-22)20-23-17-7-5-4-6-16(17)21(25)24-20/h4-11,13H,1-3H3,(H,23,24,25)/p-1/b15-10+
KWDRDJAJXPHDAO-XNTDXEJSSA-M
CC(C)OC1=C(C=C(C=C1)/C=C(\C#N)/C2=NC3=CC=CC=C3C(=N2)[O-])OC
C21H18N3O3-
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
360.4 g/mol
Property Name
XLogP3-AA
Property Value
4.7
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
360.13481644 g/mol
Property Name
Monoisotopic Mass
Property Value
360.13481644 g/mol
Property Name
Topological Polar Surface Area
Property Value
91.1 A^2
Property Name
Heavy Atom Count
Property Value
27
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
570
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