CID 51409466
PubChem CID
51409466
Structure
Molecular Formula
Status
Non-live
Molecular Weight
393.8 g/mol
Dates
- Create:2011-05-20
Chemical Structure Depiction
5-(benzylcarbamoyl)-3-[(3-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-olate
InChI=1S/C19H15ClN6O2/c20-14-8-4-7-13(9-14)11-26-17-15(24-25-26)18(27)23-16(22-17)19(28)21-10-12-5-2-1-3-6-12/h1-9H,10-11H2,(H,21,28)(H,22,23,27)/p-1
DMBLWFRMZBPMLG-UHFFFAOYSA-M
C1=CC=C(C=C1)CNC(=O)C2=NC3=C(C(=N2)[O-])N=NN3CC4=CC(=CC=C4)Cl
C19H14ClN6O2-
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
393.8 g/mol
Property Name
XLogP3-AA
Property Value
3.7
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
393.0866764 g/mol
Property Name
Monoisotopic Mass
Property Value
393.0866764 g/mol
Property Name
Topological Polar Surface Area
Property Value
109 A^2
Property Name
Heavy Atom Count
Property Value
28
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
535
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