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118716-69-1 | 2H-Pyrrolo[3,4-f]-1,2-benzisoxazole(9CI)
CAS No: 118716-69-1 Catalog No: AG007Q0A MDL No:
Product Description
Catalog Number:
AG007Q0A
Chemical Name:
2H-Pyrrolo[3,4-f]-1,2-benzisoxazole(9CI)
CAS Number:
118716-69-1
Molecular Formula:
C9H6N2O
Molecular Weight:
158.1567
IUPAC Name:
2H-pyrrolo[3,4-f][1,2]benzoxazole
InChI:
InChI=1S/C9H6N2O/c1-6-3-10-4-7(6)2-9-8(1)5-11-12-9/h1-5,11H
InChI Key:
IHNIIKPBHXVHNR-UHFFFAOYSA-N
SMILES:
n1cc2c(c1)cc1c(c2)o[nH]c1
Properties
Complexity:
397
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
158.048g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
158.16g/mol
Monoisotopic Mass:
158.048g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
33.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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