CID 45369345
PubChem CID
45369345
Structure
Molecular Formula
Status
Non-live
Molecular Weight
299.21 g/mol
Dates
- Create:2010-05-14
Chemical Structure Depiction
1-(4-bromo-2-ethylphenyl)-3-butan-2-ylurea
InChI=1S/C13H19BrN2O/c1-4-9(3)15-13(17)16-12-7-6-11(14)8-10(12)5-2/h6-9H,4-5H2,1-3H3,(H2,15,16,17)
AVKSHCNAYYTCNI-UHFFFAOYSA-N
CCC1=C(C=CC(=C1)Br)NC(=O)NC(C)CC
C13H19BrN2O
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
299.21 g/mol
Property Name
XLogP3
Property Value
3.4
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
298.06808 g/mol
Property Name
Monoisotopic Mass
Property Value
298.06808 g/mol
Property Name
Topological Polar Surface Area
Property Value
41.1 A^2
Property Name
Heavy Atom Count
Property Value
17
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
248
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
1
Property Name
Defined Bond Stereocenter Count
Property Value
0
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