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25742-87-4 | 2,4,4A,5,6,7-Hexahydro-Benzo[6,7]Cyclohepta[1,2-C]Pyridazin-3-One
CAS No: 25742-87-4 Catalog No: AG019ELD MDL No:MFCD30471750
Product Description
Catalog Number:
AG019ELD
Chemical Name:
2,4,4A,5,6,7-Hexahydro-Benzo[6,7]Cyclohepta[1,2-C]Pyridazin-3-One
CAS Number:
25742-87-4
Molecular Formula:
C13H14N2O
Molecular Weight:
214.2631
MDL Number:
MFCD30471750
IUPAC Name:
3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,11,13-tetraen-5-one
InChI:
InChI=1S/C13H14N2O/c16-12-8-10-6-3-5-9-4-1-2-7-11(9)13(10)15-14-12/h1-2,4,7,10H,3,5-6,8H2,(H,14,16)
InChI Key:
MIBBXYFRYDOZLE-UHFFFAOYSA-N
SMILES:
O=C1NN=C2C(C1)CCCc1c2cccc1
Properties
Complexity:
324
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
214.111g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
214.268g/mol
Monoisotopic Mass:
214.111g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
41.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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