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89782-41-2 | 2H-1,2,4,5-Tetrazino[1,6-c]quinazolin-3(4H)-one, 6,7-dihydro-7-phenyl-
CAS No: 89782-41-2 Catalog No: AG003YNL MDL No:
Product Description
Catalog Number:
AG003YNL
Chemical Name:
2H-1,2,4,5-Tetrazino[1,6-c]quinazolin-3(4H)-one, 6,7-dihydro-7-phenyl-
CAS Number:
89782-41-2
Molecular Formula:
C15H13N5O
Molecular Weight:
279.2966
IUPAC Name:
7-phenyl-4,6-dihydro-2H-[1,2,4,5]tetrazino[1,6-c]quinazolin-3-one
InChI:
InChI=1S/C15H13N5O/c21-15-17-16-14-12-8-4-5-9-13(12)19(10-20(14)18-15)11-6-2-1-3-7-11/h1-9H,10H2,(H2,17,18,21)
InChI Key:
PBRMKWMIBFWNTB-UHFFFAOYSA-N
SMILES:
O=c1[nH]nc2n([nH]1)CN(c1c2cccc1)c1ccccc1
Properties
Complexity:
445
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
279.112g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
279.303g/mol
Monoisotopic Mass:
279.112g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
60A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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