CID 52527164
PubChem CID
52527164
Structure
Molecular Formula
Status
Non-live
Molecular Weight
358.5 g/mol
Dates
- Create:2011-05-20
Chemical Structure Depiction
3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[[(3S)-1-propan-2-ylpiperidin-1-ium-3-yl]methyl]propanamide
InChI=1S/C19H27N5O2/c1-14(2)23-10-5-6-15(13-23)12-20-18(25)9-11-24-19(26)16-7-3-4-8-17(16)21-22-24/h3-4,7-8,14-15H,5-6,9-13H2,1-2H3,(H,20,25)/p+1/t15-/m0/s1
OFQWOLQIGXSUGJ-HNNXBMFYSA-O
CC(C)[NH+]1CCC[C@H](C1)CNC(=O)CCN2C(=O)C3=CC=CC=C3N=N2
C19H28N5O2+
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
358.5 g/mol
Property Name
XLogP3-AA
Property Value
2.4
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
6
Property Name
Exact Mass
Property Value
358.22430015 g/mol
Property Name
Monoisotopic Mass
Property Value
358.22430015 g/mol
Property Name
Topological Polar Surface Area
Property Value
78.6 A^2
Property Name
Heavy Atom Count
Property Value
26
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
536
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