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75494-01-8 | (2s)-1-(3-sulfanylpropanoyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CAS No: 75494-01-8 Catalog No: AG005KOF MDL No:
Product Description
Catalog Number:
AG005KOF
Chemical Name:
(2s)-1-(3-sulfanylpropanoyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CAS Number:
75494-01-8
Molecular Formula:
C13H15NO3S
Molecular Weight:
265.3281
IUPAC Name:
(2S)-1-(3-sulfanylpropanoyl)-3,4-dihydro-2H-quinoline-2-carboxylic acid
InChI:
InChI=1S/C13H15NO3S/c15-12(7-8-18)14-10-4-2-1-3-9(10)5-6-11(14)13(16)17/h1-4,11,18H,5-8H2,(H,16,17)/t11-/m0/s1
InChI Key:
YGYNTRGPFBSTAZ-NSHDSACASA-N
SMILES:
SCCC(=O)N1[C@@H](CCc2c1cccc2)C(=O)O
Properties
Complexity:
334
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
265.077g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
265.327g/mol
Monoisotopic Mass:
265.077g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
58.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
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