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121056-58-4 | 3a,7a-Propanobenzoxazol-2(3H)-one(9CI)
CAS No: 121056-58-4 Catalog No: AG0080PH MDL No:
Product Description
Catalog Number:
AG0080PH
Chemical Name:
3a,7a-Propanobenzoxazol-2(3H)-one(9CI)
CAS Number:
121056-58-4
Molecular Formula:
C10H11NO2
Molecular Weight:
177.1998
IUPAC Name:
7-oxa-9-azatricyclo[4.3.3.01,6]dodeca-2,4-dien-8-one
InChI:
InChI=1S/C10H11NO2/c12-8-11-9-4-1-2-6-10(9,13-8)7-3-5-9/h1-2,4,6H,3,5,7H2,(H,11,12)
InChI Key:
FXTJAIOBWZILFW-UHFFFAOYSA-N
SMILES:
O=C1NC23C(O1)(CCC3)C=CC=C2
Properties
Complexity:
334
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
177.079g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
177.203g/mol
Monoisotopic Mass:
177.079g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
38.3A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
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