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6-chloro-4-ethyl-2-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]chromen-

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摘 要: 6-chloro-4-ethyl-2-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]chromen-7-,one,Canonical SMILES: CCC1=C2C=C(C(=O)C(=C2OC(=C1)O)CN3CCN(CC3)C)Cl,InChI: InChI=1/C17H21ClN2O3/c1-3-11-8-15(21)23-17-12(11)9-14(18)16(22)13(17)10-,20-6-4-19(2)5-7-20/h8-9,21H,3
[Synonyms]

[Structure]
 6-chloro-4-ethyl-2-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]chromen-

[ Properties Computed from Structure]
Molecular Weight336.81324 [g/mol]
Molecular FormulaC17H21ClN2O3
XLogP1.5
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count3
Exact Mass336.12407
MonoIsotopic Mass336.12407
Topological Polar Surface Area53
Heavy Atom Count23
Formal Charge0
Complexity653
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 6-chloro-4-ethyl-2-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]chromen-7-
one
Canonical SMILES: CCC1=C2C=C(C(=O)C(=C2OC(=C1)O)CN3CCN(CC3)C)Cl
InChI: InChI=1/C17H21ClN2O3/c1-3-11-8-15(21)23-17-12(11)9-14(18)16(22)13(17)10-
20-6-4-19(2)5-7-20/h8-9,21H,3-7,10H2,1-2H3

 
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