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105247-83-4 | Ergoline, 8-(4-isoxazolylmethyl)-
CAS No: 105247-83-4 Catalog No: AG007WWU MDL No:
Product Description
Catalog Number:
AG007WWU
Chemical Name:
Ergoline, 8-(4-isoxazolylmethyl)-
CAS Number:
105247-83-4
Molecular Formula:
C18H19N3O
Molecular Weight:
293.3630
IUPAC Name:
4-(4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-9-ylmethyl)-1,2-oxazole
InChI:
InChI=1S/C18H19N3O/c1-2-14-15-5-11(4-12-8-21-22-10-12)7-19-17(15)6-13-9-20-16(3-1)18(13)14/h1-3,8-11,15,17,19-20H,4-7H2
InChI Key:
JJBJTCHGDBSIHU-UHFFFAOYSA-N
SMILES:
n1occ(c1)CC1CN[C@H]2[C@H](C1)c1cccc3c1c(C2)c[nH]3
Properties
Complexity:
417
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
293.153g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
293.37g/mol
Monoisotopic Mass:
293.153g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
53.8A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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