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899718-44-6 | N-[(1-propionyl-2,3-dihydro-1H-indol-5-yl)sulfonyl]-beta-alanine
CAS No: 899718-44-6 Catalog No: AG00J4PX MDL No:MFCD12027223
Product Description
Catalog Number:
AG00J4PX
Chemical Name:
N-[(1-propionyl-2,3-dihydro-1H-indol-5-yl)sulfonyl]-beta-alanine
CAS Number:
899718-44-6
Molecular Formula:
C14H18N2O5S
Molecular Weight:
326.3681
MDL Number:
MFCD12027223
IUPAC Name:
3-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonylamino]propanoic acid
InChI:
InChI=1S/C14H18N2O5S/c1-2-13(17)16-8-6-10-9-11(3-4-12(10)16)22(20,21)15-7-5-14(18)19/h3-4,9,15H,2,5-8H2,1H3,(H,18,19)
InChI Key:
XCTRDRLWSRMJSX-UHFFFAOYSA-N
SMILES:
CCC(=O)N1CCc2c1ccc(c2)S(=O)(=O)NCCC(=O)O
Properties
Complexity:
528
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
326.094g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
326.367g/mol
Monoisotopic Mass:
326.094g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
112A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.2
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