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Home > Pyridines > 127654-04-0
127654-04-0 | Hexanoic acid, 6-(6-methoxy-11H-pyrido[4,3-c][2]benzazepin-11-ylidene)-, (E)- (9CI)
CAS No: 127654-04-0 Catalog No: AG000X8L MDL No:
Product Description
Catalog Number:
AG000X8L
Chemical Name:
Hexanoic acid, 6-(6-methoxy-11H-pyrido[4,3-c][2]benzazepin-11-ylidene)-, (E)- (9CI)
CAS Number:
127654-04-0
Molecular Formula:
C20H20N2O3
Molecular Weight:
336.3844
IUPAC Name:
6-(6-methoxypyrido[4,3-c][2]benzazepin-11-ylidene)hexanoic acid
InChI:
InChI=1S/C20H20N2O3/c1-25-20-16-9-6-5-8-14(16)15(7-3-2-4-10-19(23)24)17-13-21-12-11-18(17)22-20/h5-9,11-13H,2-4,10H2,1H3,(H,23,24)
InChI Key:
NNJWBTXUDRAEII-UHFFFAOYSA-N
SMILES:
COC1=Nc2ccncc2/C(=C/CCCCC(=O)O)/c2c1cccc2
Properties
Complexity:
529
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
336.147g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
336.391g/mol
Monoisotopic Mass:
336.147g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
71.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
3
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