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116681-36-8 | L-Histidine, 1-(2-oxoethyl)-
CAS No: 116681-36-8 Catalog No: AG000D02 MDL No:
Product Description
Catalog Number:
AG000D02
Chemical Name:
L-Histidine, 1-(2-oxoethyl)-
CAS Number:
116681-36-8
Molecular Formula:
C8H11N3O3
Molecular Weight:
197.1912
IUPAC Name:
2-amino-3-[1-(2-oxoethyl)imidazol-4-yl]propanoic acid
InChI:
InChI=1S/C8H11N3O3/c9-7(8(13)14)3-6-4-11(1-2-12)5-10-6/h2,4-5,7H,1,3,9H2,(H,13,14)
InChI Key:
YKPMGTPUFMPTHD-UHFFFAOYSA-N
SMILES:
O=CCn1cnc(c1)C[C@@H](C(=O)O)N
Properties
Complexity:
222
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
197.08g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
197.194g/mol
Monoisotopic Mass:
197.08g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
98.2A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-3.7
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