CID 30403372
PubChem CID
30403372
Structure
Molecular Formula
Status
Non-live
Molecular Weight
200.30 g/mol
Dates
- Create:2009-05-28
Chemical Structure Depiction
methyl 4-(azepan-1-ium-1-yl)butanoate
InChI=1S/C11H21NO2/c1-14-11(13)7-6-10-12-8-4-2-3-5-9-12/h2-10H2,1H3/p+1
QXZALCWKIDLESG-UHFFFAOYSA-O
COC(=O)CCC[NH+]1CCCCCC1
C11H22NO2+
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
200.30 g/mol
Property Name
XLogP3-AA
Property Value
1.6
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
200.165053945 g/mol
Property Name
Monoisotopic Mass
Property Value
200.165053945 g/mol
Property Name
Topological Polar Surface Area
Property Value
30.7 A^2
Property Name
Heavy Atom Count
Property Value
14
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
163
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
Old substance
Old substance
CONTENTS