CID 5469254
PubChem CID
5469254
Structure
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
352.2 g/mol
Dates
- Create:2005-03-26
Chemical Structure Depiction
(E)-3-(3-bromophenyl)-2-(4-oxo-1H-quinazolin-2-yl)prop-2-enenitrile
InChI=1S/C17H10BrN3O/c18-13-5-3-4-11(9-13)8-12(10-19)16-20-15-7-2-1-6-14(15)17(22)21-16/h1-9H,(H,20,21,22)/b12-8+
IMXUTGLJHOWVAQ-XYOKQWHBSA-N
C1=CC=C2C(=C1)C(=O)N=C(N2)/C(=C/C3=CC(=CC=C3)Br)/C#N
C17H10BrN3O
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
352.2 g/mol
Property Name
XLogP3-AA
Property Value
3.4
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
351.00072 g/mol
Property Name
Monoisotopic Mass
Property Value
351.00072 g/mol
Property Name
Topological Polar Surface Area
Property Value
65.3 A^2
Property Name
Heavy Atom Count
Property Value
22
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
559
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
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CONTENTS