CID 46405259
PubChem CID
46405259
Structure
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
402.2 g/mol
Dates
- Create:2010-07-23
Chemical Structure Depiction
(E)-2-(6-bromo-4-oxo-1H-quinazolin-2-yl)-3-naphthalen-2-ylprop-2-enenitrile
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)/b16-10+
BAUFIDLSVUCRSH-MHWRWJLKSA-N
C1=CC=C2C=C(C=CC2=C1)/C=C(\C#N)/C3=NC(=O)C4=C(N3)C=CC(=C4)Br
C21H12BrN3O
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
402.2 g/mol
Property Name
XLogP3-AA
Property Value
4.6
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
401.01637 g/mol
Property Name
Monoisotopic Mass
Property Value
401.01637 g/mol
Property Name
Topological Polar Surface Area
Property Value
65.3 A^2
Property Name
Heavy Atom Count
Property Value
26
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
676
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
Old substance
Old substance
Old substance
CONTENTS