CID 5327122
PubChem CID
5327122
Structure
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
356.4 g/mol
Dates
- Create:2006-01-26
Chemical Structure Depiction
(4Z)-4-[3-(1H-benzimidazol-2-yl)-1,2-dihydroindazol-6-ylidene]-2-methoxycyclohexa-2,5-dien-1-one
InChI=1S/C21H16N4O2/c1-27-19-11-13(7-9-18(19)26)12-6-8-14-17(10-12)24-25-20(14)21-22-15-4-2-3-5-16(15)23-21/h2-11,24-25H,1H3,(H,22,23)/b13-12-
YQKHRUUVDDHQER-SEYXRHQNSA-N
COC1=C/C(=C\2/C=CC3=C(NNC3=C2)C4=NC5=CC=CC=C5N4)/C=CC1=O
C21H16N4O2
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
356.4 g/mol
Property Name
XLogP3-AA
Property Value
3.1
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
356.12732577 g/mol
Property Name
Monoisotopic Mass
Property Value
356.12732577 g/mol
Property Name
Topological Polar Surface Area
Property Value
79 A^2
Property Name
Heavy Atom Count
Property Value
27
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
875
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
1
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
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CONTENTS