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113591-76-7 | Ergoline-8-methanol, 2-chloro-8,9-didehydro-1,6-dimethyl- (9CI)
CAS No: 113591-76-7 Catalog No: AG00092F MDL No:
Product Description
Catalog Number:
AG00092F
Chemical Name:
Ergoline-8-methanol, 2-chloro-8,9-didehydro-1,6-dimethyl- (9CI)
CAS Number:
113591-76-7
Molecular Formula:
C17H19ClN2O
Molecular Weight:
302.7986
IUPAC Name:
(5-chloro-4,7-dimethyl-6,6a,8,10a-tetrahydroindolo[4,3-fg]quinolin-9-yl)methanol
InChI:
InChI=1S/C17H19ClN2O/c1-19-8-10(9-21)6-12-11-4-3-5-14-16(11)13(7-15(12)19)17(18)20(14)2/h3-6,12,15,21H,7-9H2,1-2H3
InChI Key:
RSQQWSPPRKVWGD-UHFFFAOYSA-N
SMILES:
OCC1=C[C@H]2[C@H](N(C1)C)Cc1c3c2cccc3n(c1Cl)C
Properties
Complexity:
454
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
302.119g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
302.802g/mol
Monoisotopic Mass:
302.119g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
28.4A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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