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207725-18-6 | L-Alanine, 5-bromo-4-chloro-1H-indol-3-yl ester, mono(trifluoroacetate) (9CI)
CAS No: 207725-18-6 Catalog No: AG002J8X MDL No:
Product Description
Catalog Number:
AG002J8X
Chemical Name:
L-Alanine, 5-bromo-4-chloro-1H-indol-3-yl ester, mono(trifluoroacetate) (9CI)
CAS Number:
207725-18-6
Molecular Formula:
C13H11BrClF3N2O4
Molecular Weight:
431.5896
IUPAC Name:
(5-bromo-4-chloro-1H-indol-3-yl) (2S)-2-aminopropanoate;2,2,2-trifluoroacetic acid
InChI:
InChI=1S/C11H10BrClN2O2.C2HF3O2/c1-5(14)11(16)17-8-4-15-7-3-2-6(12)10(13)9(7)8;3-2(4,5)1(6)7/h2-5,15H,14H2,1H3;(H,6,7)/t5-;/m0./s1
InChI Key:
SNDTVRRPODUHAV-JEDNCBNOSA-N
SMILES:
OC(=O)C(F)(F)F.C[C@@H](C(=O)Oc1c[nH]c2c1c(Cl)c(Br)cc2)N
Properties
Complexity:
389
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
429.954g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
431.59g/mol
Monoisotopic Mass:
429.954g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
105A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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