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244636-14-4 | 2H-1-Benzopyran-3-acetic acid, 7-amino-4-methyl-2-oxo-6-sulfo-
CAS No: 244636-14-4 Catalog No: AG002O7T MDL No:
Product Description
Catalog Number:
AG002O7T
Chemical Name:
2H-1-Benzopyran-3-acetic acid, 7-amino-4-methyl-2-oxo-6-sulfo-
CAS Number:
244636-14-4
Molecular Formula:
C12H11NO7S
Molecular Weight:
313.2832
IUPAC Name:
2-(7-amino-4-methyl-2-oxo-6-sulfochromen-3-yl)acetic acid
InChI:
InChI=1S/C12H11NO7S/c1-5-6-2-10(21(17,18)19)8(13)4-9(6)20-12(16)7(5)3-11(14)15/h2,4H,3,13H2,1H3,(H,14,15)(H,17,18,19)
InChI Key:
LRPDYFRNVROAIN-UHFFFAOYSA-N
SMILES:
OC(=O)Cc1c(=O)oc2c(c1C)cc(c(c2)N)S(=O)(=O)O
Properties
Complexity:
604
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
313.026g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
313.28g/mol
Monoisotopic Mass:
313.026g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
152A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.1
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