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313259-33-5 | 3-(1,3-Dioxo-octahydro-isoindol-2-yl)-benzoic acid
CAS No: 313259-33-5 Catalog No: AG01EUV9 MDL No:
Product Description
Catalog Number:
AG01EUV9
Chemical Name:
3-(1,3-Dioxo-octahydro-isoindol-2-yl)-benzoic acid
CAS Number:
313259-33-5
Molecular Formula:
C15H15NO4
Molecular Weight:
273.2839
IUPAC Name:
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoic acid
InChI:
InChI=1S/C15H15NO4/c17-13-11-6-1-2-7-12(11)14(18)16(13)10-5-3-4-9(8-10)15(19)20/h3-5,8,11-12H,1-2,6-7H2,(H,19,20)
InChI Key:
LKPNVCVNNUIDPE-UHFFFAOYSA-N
SMILES:
O=C1N(c2cccc(c2)C(=O)O)C(=O)C2C1CCCC2
Properties
Complexity:
423
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
273.1g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
273.288g/mol
Monoisotopic Mass:
273.1g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
74.7A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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