CID 27443827
PubChem CID
27443827
Structure
Molecular Formula
Status
Non-live
Molecular Weight
248.30 g/mol
Dates
- Create:2009-05-28
Chemical Structure Depiction
4-(1-adamantylamino)-4-oxobut-2-enoate
InChI=1S/C14H19NO3/c16-12(1-2-13(17)18)15-14-6-9-3-10(7-14)5-11(4-9)8-14/h1-2,9-11H,3-8H2,(H,15,16)(H,17,18)/p-1
PEJLLAYEHDKJKZ-UHFFFAOYSA-M
C1C2CC3CC1CC(C2)(C3)NC(=O)C=CC(=O)[O-]
C14H18NO3-
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
248.30 g/mol
Property Name
XLogP3-AA
Property Value
2.6
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
248.12866844 g/mol
Property Name
Monoisotopic Mass
Property Value
248.12866844 g/mol
Property Name
Topological Polar Surface Area
Property Value
69.2 A^2
Property Name
Heavy Atom Count
Property Value
18
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
366
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
0
Property Name
Undefined Bond Stereocenter Count
Property Value
1
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes
Old substance
Old substance
Old substance
CONTENTS