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162070-34-0 | Ergoline, 2-chloro-8-(1H-imidazol-1-ylmethyl)-6-methyl-, (8α)- (9CI)
CAS No: 162070-34-0 Catalog No: AG001SPC MDL No:
Product Description
Catalog Number:
AG001SPC
Chemical Name:
Ergoline, 2-chloro-8-(1H-imidazol-1-ylmethyl)-6-methyl-, (8α)- (9CI)
CAS Number:
162070-34-0
Molecular Formula:
C19H21ClN4
Molecular Weight:
340.8498
IUPAC Name:
(6aR,9S,10aR)-5-chloro-9-(imidazol-1-ylmethyl)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
InChI:
InChI=1S/C19H21ClN4/c1-23-9-12(10-24-6-5-21-11-24)7-14-13-3-2-4-16-18(13)15(8-17(14)23)19(20)22-16/h2-6,11-12,14,17,22H,7-10H2,1H3/t12-,14+,17+/m0/s1
InChI Key:
ZDNMSQTZSMLUBZ-DXCKQFNASA-N
SMILES:
CN1C[C@@H](Cn2cncc2)C[C@H]2[C@H]1Cc1c(Cl)[nH]c3c1c2ccc3
Properties
Complexity:
474
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
340.145g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
340.855g/mol
Monoisotopic Mass:
340.145g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
36.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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