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324001-29-8 | 4-(4-Methyl-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-isoindol-2-yl)-benzoic acid
CAS No: 324001-29-8 Catalog No: AG01F4NR MDL No:
Product Description
Catalog Number:
AG01F4NR
Chemical Name:
4-(4-Methyl-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-isoindol-2-yl)-benzoic acid
CAS Number:
324001-29-8
Molecular Formula:
C16H15NO4
Molecular Weight:
285.2946
IUPAC Name:
4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoic acid
InChI:
InChI=1S/C16H15NO4/c1-9-3-2-4-12-13(9)15(19)17(14(12)18)11-7-5-10(6-8-11)16(20)21/h2-3,5-9,12-13H,4H2,1H3,(H,20,21)
InChI Key:
OFARKPJWSCWOBZ-UHFFFAOYSA-N
SMILES:
CC1C=CCC2C1C(=O)N(C2=O)c1ccc(cc1)C(=O)O
Properties
Complexity:
504
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
285.1g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
285.299g/mol
Monoisotopic Mass:
285.1g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
74.7A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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