CID 7213031
PubChem CID
7213031
Structure
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
394.5 g/mol
Dates
- Create:2006-07-29
Chemical Structure Depiction
(9S)-9-(4-hexoxyphenyl)-6,6-dimethyl-1,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
InChI=1S/C23H30N4O2/c1-4-5-6-7-12-29-17-10-8-16(9-11-17)21-20-18(13-23(2,3)14-19(20)28)26-22-24-15-25-27(21)22/h8-11,15,21H,4-7,12-14H2,1-3H3,(H,24,25,26)/t21-/m0/s1
BJMCTEWOENZVFI-NRFANRHFSA-N
CCCCCCOC1=CC=C(C=C1)[C@H]2C3=C(CC(CC3=O)(C)C)N=C4N2NC=N4
C23H30N4O2
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
394.5 g/mol
Property Name
XLogP3-AA
Property Value
4.1
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
394.23687621 g/mol
Property Name
Monoisotopic Mass
Property Value
394.23687621 g/mol
Property Name
Topological Polar Surface Area
Property Value
66.3 A^2
Property Name
Heavy Atom Count
Property Value
29
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
716
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
Old substance
Old substance
Old substance
CONTENTS