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83994-98-3 | L-Aspartic acid, 3-(1H-indol-3-yl)-
CAS No: 83994-98-3 Catalog No: AG004QIQ MDL No:
Product Description
Catalog Number:
AG004QIQ
Chemical Name:
L-Aspartic acid, 3-(1H-indol-3-yl)-
CAS Number:
83994-98-3
Molecular Formula:
C12H12N2O4
Molecular Weight:
248.2347
IUPAC Name:
(2S)-2-amino-3-(1H-indol-3-yl)butanedioic acid
InChI:
InChI=1S/C12H12N2O4/c13-10(12(17)18)9(11(15)16)7-5-14-8-4-2-1-3-6(7)8/h1-5,9-10,14H,13H2,(H,15,16)(H,17,18)/t9?,10-/m0/s1
InChI Key:
IVHQSXMEZYWMFR-AXDSSHIGSA-N
SMILES:
OC(=O)C(c1c[nH]c2c1cccc2)[C@@H](C(=O)O)N
Properties
Complexity:
347
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
248.08g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
248.238g/mol
Monoisotopic Mass:
248.08g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
116A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-2
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