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85386-89-6 | Piperazine, 1-(3-fluoro-2-pyridinyl)-, (2Z)-2-butenedioate (1:1)
CAS No: 85386-89-6 Catalog No: AG004KTS MDL No:
Product Description
Catalog Number:
AG004KTS
Chemical Name:
Piperazine, 1-(3-fluoro-2-pyridinyl)-, (2Z)-2-butenedioate (1:1)
CAS Number:
85386-89-6
Molecular Formula:
C13H16FN3O4
Molecular Weight:
297.2822
IUPAC Name:
but-2-enedioic acid;1-(3-fluoropyridin-2-yl)piperazine
InChI:
InChI=1S/C9H12FN3.C4H4O4/c10-8-2-1-3-12-9(8)13-6-4-11-5-7-13;5-3(6)1-2-4(7)8/h1-3,11H,4-7H2;1-2H,(H,5,6)(H,7,8)
InChI Key:
CSEPCSRDBDAHBU-UHFFFAOYSA-N
SMILES:
Fc1cccnc1N1CCNCC1.OC(=O)/C=C\C(=O)O
Properties
Complexity:
278
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
297.112g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
297.286g/mol
Monoisotopic Mass:
297.112g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
103A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
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