CID 51517399
PubChem CID
51517399
Structure
Molecular Formula
Status
Non-live
Molecular Weight
371.5 g/mol
Dates
- Create:2011-05-20
Chemical Structure Depiction
1-[(7R)-7-(3-methoxy-4-pentoxyphenyl)-5-methyl-4,7-dihydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-6-yl]ethanone
InChI=1S/C20H26N4O3/c1-5-6-7-10-27-16-9-8-15(11-17(16)26-4)19-18(14(3)25)13(2)23-20-21-12-22-24(19)20/h8-9,11-12,19H,5-7,10H2,1-4H3,(H,21,22,23,25)/p+1/t19-/m1/s1
ALPOFBGIXQHJHO-LJQANCHMSA-O
CCCCCOC1=C(C=C(C=C1)[C@@H]2C(=C(NC3=[N+]2NC=N3)C)C(=O)C)OC
C20H27N4O3+
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
371.5 g/mol
Property Name
XLogP3-AA
Property Value
4.3
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
8
Property Name
Exact Mass
Property Value
371.20831574 g/mol
Property Name
Monoisotopic Mass
Property Value
371.20831574 g/mol
Property Name
Topological Polar Surface Area
Property Value
80.1 A^2
Property Name
Heavy Atom Count
Property Value
27
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
553
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