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70729-49-6 | 3,7-METHANO-1,2-DIAZETO[3,4-F][1,2]BENZISOXAZOLE
CAS No: 70729-49-6 Catalog No: AG0064T1 MDL No:
Product Description
Catalog Number:
AG0064T1
Chemical Name:
3,7-METHANO-1,2-DIAZETO[3,4-F][1,2]BENZISOXAZOLE
CAS Number:
70729-49-6
Molecular Formula:
C8H3N3O
Molecular Weight:
157.1289
IUPAC Name:
3-oxa-4,9,10-triazatetracyclo[5.4.1.02,6.08,11]dodeca-1,4,6,8(11),9-pentaene
InChI:
InChI=1S/C8H3N3O/c1-3-5-2-9-12-8(5)4(1)7-6(3)10-11-7/h2H,1H2
InChI Key:
OCRPRJMCHJMWAI-UHFFFAOYSA-N
SMILES:
n1oc2c(c1)c1Cc2c2c1N=N2
Properties
Complexity:
267
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
157.028g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
157.132g/mol
Monoisotopic Mass:
157.028g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
50.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.3
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