CID 31319340
PubChem CID
31319340
Structure
Molecular Formula
Status
Non-live
Molecular Weight
371.4 g/mol
Dates
- Create:2009-05-29
Chemical Structure Depiction
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium
InChI=1S/C21H26N2O4/c1-4-25-18-8-5-16(6-9-18)13-23(3)15(2)21(24)22-12-17-7-10-19-20(11-17)27-14-26-19/h5-11,15H,4,12-14H2,1-3H3,(H,22,24)/p+1/t15-/m0/s1
WRPBYLBJVYDOLX-HNNXBMFYSA-O
CCOC1=CC=C(C=C1)C[NH+](C)[C@@H](C)C(=O)NCC2=CC3=C(C=C2)OCO3
C21H27N2O4+
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
371.4 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
4
Property Name
Rotatable Bond Count
Property Value
8
Property Name
Exact Mass
Property Value
371.19708235 g/mol
Property Name
Monoisotopic Mass
Property Value
371.19708235 g/mol
Property Name
Topological Polar Surface Area
Property Value
61.2 A^2
Property Name
Heavy Atom Count
Property Value
27
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
467
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
Old substance
CONTENTS