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T5466372 3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-methylbenzo[f][

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摘 要:T5466372 3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-methylbenzo[f][1],benzoxole-4,9-dione,Canonical SMILES: CC1=C(C2=C(O1)C(=O)C3=CC=CC=C3C2=O)C(=O)N4CCN(CC4)CCO,InChI: InChI=1/C20H20N2O5/c1-12-15(20(26)22-8-6-21(7-9-22)10-11-23)16-17(24)13-,4-2-3
[Synonyms]
T5466372
[Structure]
T5466372 3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-methylbenzo[f][

[ Properties Computed from Structure]
Molecular Weight368.3832 [g/mol]
Molecular FormulaC20H20N2O5
XLogP0.4
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count3
Exact Mass368.137222
MonoIsotopic Mass368.137222
Topological Polar Surface Area91.1
Heavy Atom Count27
Formal Charge0
Complexity616
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: 3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-methylbenzo[f][1]
benzoxole-4,9-dione
Canonical SMILES: CC1=C(C2=C(O1)C(=O)C3=CC=CC=C3C2=O)C(=O)N4CCN(CC4)CCO
InChI: InChI=1/C20H20N2O5/c1-12-15(20(26)22-8-6-21(7-9-22)10-11-23)16-17(24)13-
4-2-3-5-14(13)18(25)19(16)27-12/h2-5,23H,6-11H2,1H3

 
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