CID 51691362
PubChem CID
51691362
Structure
Molecular Formula
Status
Non-live
Molecular Weight
253.29 g/mol
Dates
- Create:2011-05-20
Chemical Structure Depiction
4-[(3,4-dimethoxyphenyl)methylazaniumyl]butanoate
InChI=1S/C13H19NO4/c1-17-11-6-5-10(8-12(11)18-2)9-14-7-3-4-13(15)16/h5-6,8,14H,3-4,7,9H2,1-2H3,(H,15,16)
RRTCVCDTYVRHBU-UHFFFAOYSA-N
COC1=C(C=C(C=C1)C[NH2+]CCCC(=O)[O-])OC
C13H19NO4
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
253.29 g/mol
Property Name
XLogP3
Property Value
-0.9
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
7
Property Name
Exact Mass
Property Value
253.13140809 g/mol
Property Name
Monoisotopic Mass
Property Value
253.13140809 g/mol
Property Name
Topological Polar Surface Area
Property Value
75.2 A^2
Property Name
Heavy Atom Count
Property Value
18
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
242
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
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