CID 51885173
PubChem CID
51885173
Structure
Molecular Formula
Status
Non-live
Molecular Weight
238.26 g/mol
Dates
- Create:2011-05-20
Chemical Structure Depiction
[(2S)-2-(1,3-benzodioxol-5-ylmethyl)-3-methoxy-3-oxopropyl]azanium
InChI=1S/C12H15NO4/c1-15-12(14)9(6-13)4-8-2-3-10-11(5-8)17-7-16-10/h2-3,5,9H,4,6-7,13H2,1H3/p+1/t9-/m0/s1
VPNFUSXAAMTSTI-VIFPVBQESA-O
COC(=O)[C@@H](CC1=CC2=C(C=C1)OCO2)C[NH3+]
C12H16NO4+
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
238.26 g/mol
Property Name
XLogP3
Property Value
1.1
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
238.10793299 g/mol
Property Name
Monoisotopic Mass
Property Value
238.10793299 g/mol
Property Name
Topological Polar Surface Area
Property Value
72.4 A^2
Property Name
Heavy Atom Count
Property Value
17
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
271
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