CID 52194328
PubChem CID
52194328
Structure
Molecular Formula
Status
Non-live
Molecular Weight
401.2 g/mol
Dates
- Create:2011-05-20
Chemical Structure Depiction
6-bromo-2-[(E)-1-cyano-2-naphthalen-2-ylethenyl]quinazolin-4-olate
InChI=1S/C21H12BrN3O/c22-17-7-8-19-18(11-17)21(26)25-20(24-19)16(12-23)10-13-5-6-14-3-1-2-4-15(14)9-13/h1-11H,(H,24,25,26)/p-1/b16-10+
BAUFIDLSVUCRSH-MHWRWJLKSA-M
C1=CC=C2C=C(C=CC2=C1)/C=C(\C#N)/C3=NC4=C(C=C(C=C4)Br)C(=N3)[O-]
C21H11BrN3O-
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
401.2 g/mol
Property Name
XLogP3-AA
Property Value
5.9
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
400.00855 g/mol
Property Name
Monoisotopic Mass
Property Value
400.00855 g/mol
Property Name
Topological Polar Surface Area
Property Value
72.6 A^2
Property Name
Heavy Atom Count
Property Value
26
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
585
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
CONTENTS