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2899-30-1 | 1H-Indole-3-propanol, β-amino-, (S)-, ethanedioate (1:1) (salt) (9CI)
CAS No: 2899-30-1 Catalog No: AG002V4Z MDL No:
Product Description
Catalog Number:
AG002V4Z
Chemical Name:
1H-Indole-3-propanol, β-amino-, (S)-, ethanedioate (1:1) (salt) (9CI)
CAS Number:
2899-30-1
Molecular Formula:
C13H16N2O5
Molecular Weight:
280.2765
IUPAC Name:
(2S)-2-amino-3-(1H-indol-3-yl)propan-1-ol;oxalic acid
InChI:
InChI=1S/C11H14N2O.C2H2O4/c12-9(7-14)5-8-6-13-11-4-2-1-3-10(8)11;3-1(4)2(5)6/h1-4,6,9,13-14H,5,7,12H2;(H,3,4)(H,5,6)/t9-;/m0./s1
InChI Key:
SMMDBEAUGRIWDE-FVGYRXGTSA-N
SMILES:
OC(=O)C(=O)O.OC[C@H](Cc1c[nH]c2c1cccc2)N
Properties
Complexity:
258
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
280.106g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
280.28g/mol
Monoisotopic Mass:
280.106g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
137A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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