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895766-27-5 | 3-(1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl)-4-methylbenzoic acid
CAS No: 895766-27-5 Catalog No: AG019VXK MDL No:MFCD01576786
Product Description
Catalog Number:
AG019VXK
Chemical Name:
3-(1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl)-4-methylbenzoic acid
CAS Number:
895766-27-5
Molecular Formula:
C16H15NO4
Molecular Weight:
285.2946
MDL Number:
MFCD01576786
IUPAC Name:
3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylbenzoic acid
InChI:
InChI=1S/C16H15NO4/c1-9-6-7-10(16(20)21)8-13(9)17-14(18)11-4-2-3-5-12(11)15(17)19/h2-3,6-8,11-12H,4-5H2,1H3,(H,20,21)
InChI Key:
IBPZYQWIASFOQQ-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccc(c(c1)N1C(=O)C2C(C1=O)CC=CC2)C
Properties
Complexity:
486
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:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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