CID 42255653
PubChem CID
42255653
Structure
Molecular Formula
Status
Non-live
Molecular Weight
256.22 g/mol
Dates
- Create:2009-05-30
Chemical Structure Depiction
(2R)-2-[(3,4-difluorobenzoyl)amino]-3-methylbutanoate
InChI=1S/C12H13F2NO3/c1-6(2)10(12(17)18)15-11(16)7-3-4-8(13)9(14)5-7/h3-6,10H,1-2H3,(H,15,16)(H,17,18)/p-1/t10-/m1/s1
RKERKOYGZSYBPA-SNVBAGLBSA-M
CC(C)[C@H](C(=O)[O-])NC(=O)C1=CC(=C(C=C1)F)F
C12H12F2NO3-
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
256.22 g/mol
Property Name
XLogP3-AA
Property Value
3
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
256.07852457 g/mol
Property Name
Monoisotopic Mass
Property Value
256.07852457 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
317
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
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
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes
Old substance
CONTENTS