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89650-55-5 | 1H-Indole-2,3-dipropanoic acid
CAS No: 89650-55-5 Catalog No: AG004472 MDL No:
Product Description
Catalog Number:
AG004472
Chemical Name:
1H-Indole-2,3-dipropanoic acid
CAS Number:
89650-55-5
Molecular Formula:
C14H15NO4
Molecular Weight:
261.2732
IUPAC Name:
3-[2-(2-carboxyethyl)-1H-indol-3-yl]propanoic acid
InChI:
InChI=1S/C14H15NO4/c16-13(17)7-5-10-9-3-1-2-4-11(9)15-12(10)6-8-14(18)19/h1-4,15H,5-8H2,(H,16,17)(H,18,19)
InChI Key:
LYDPKDRKZZPMLZ-UHFFFAOYSA-N
SMILES:
OC(=O)CCc1[nH]c2c(c1CCC(=O)O)cccc2
Properties
Complexity:
344
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
261.1g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
261.277g/mol
Monoisotopic Mass:
261.1g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
90.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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