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MLS000764735,ZINC00882302,BAS 02824463,SMR000290340,(3-Isopropyl-4-oxo

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摘 要:MLS000764735,ZINC00882302,BAS 02824463,SMR000290340,(3-Isopropyl-4-oxo-3,4-dihydro-phthalazin-1-yl)-acetic acid ethyl ester, ethyl 2-(4-oxo-3-propan-2-ylphthalazin-1-yl)acetate,Canonical SMILES: CCOC(=O)CC1=NN(C(=O)C2=CC=CC=C21)C(C)C,InChI: InChI=1/C
[Synonyms]
MLS000764735
ZINC00882302
BAS 02824463
SMR000290340
(3-Isopropyl-4-oxo-3,4-dihydro-phthalazin-1-yl)-acetic acid ethyl ester

[Structure]
MLS000764735,ZINC00882302,BAS 02824463,SMR000290340,(3-Isopropyl-4-oxo

[ Properties Computed from Structure]
Molecular Weight274.31502 [g/mol]
Molecular FormulaC15H18N2O3
XLogP2.8
H-Bond Donor0
H-Bond Acceptor4
Rotatable Bond Count5
Exact Mass274.131742
MonoIsotopic Mass274.131742
Topological Polar Surface Area59
Heavy Atom Count20
Formal Charge0
Complexity417
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: ethyl 2-(4-oxo-3-propan-2-ylphthalazin-1-yl)acetate
Canonical SMILES: CCOC(=O)CC1=NN(C(=O)C2=CC=CC=C21)C(C)C
InChI: InChI=1/C15H18N2O3/c1-4-20-14(18)9-13-11-7-5-6-8-12(11)15(19)17(16-13)10
(2)3/h5-8,10H,4,9H2,1-3H3

 
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