CID 39366087
PubChem CID
39366087
Structure
Molecular Formula
Status
Non-live
Molecular Weight
268.33 g/mol
Dates
- Create:2009-05-29
Chemical Structure Depiction
[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-[(2S)-butan-2-yl]azanium
InChI=1S/C14H21NO4/c1-3-10(2)15-7-11(16)8-17-12-4-5-13-14(6-12)19-9-18-13/h4-6,10-11,15-16H,3,7-9H2,1-2H3/p+1/t10-,11-/m0/s1
GPVWABGRCKQFTF-QWRGUYRKSA-O
CC[C@H](C)[NH2+]C[C@@H](COC1=CC2=C(C=C1)OCO2)O
C14H22NO4+
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
268.33 g/mol
Property Name
XLogP3-AA
Property Value
2
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
268.15488318 g/mol
Property Name
Monoisotopic Mass
Property Value
268.15488318 g/mol
Property Name
Topological Polar Surface Area
Property Value
64.5 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
264
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
2
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