CID 51376110
PubChem CID
51376110
Structure
Molecular Formula
Status
Non-live
Molecular Weight
329.23 g/mol
Dates
- Create:2011-05-20
Chemical Structure Depiction
(1R,4aS,8aS)-1-(3-bromo-4-fluorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol
InChI=1S/C15H19BrFNO/c16-12-9-10(4-5-13(12)17)14-11-3-1-2-6-15(11,19)7-8-18-14/h4-5,9,11,14,18-19H,1-3,6-8H2/p+1/t11-,14-,15-/m0/s1
ZJANSNICGZFVPW-CQDKDKBSSA-O
C1CC[C@@]2(CC[NH2+][C@H]([C@@H]2C1)C3=CC(=C(C=C3)F)Br)O
C15H20BrFNO+
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
329.23 g/mol
Property Name
XLogP3-AA
Property Value
3.1
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
1
Property Name
Exact Mass
Property Value
328.07123 g/mol
Property Name
Monoisotopic Mass
Property Value
328.07123 g/mol
Property Name
Topological Polar Surface Area
Property Value
36.8 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
329
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
3
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