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Oprea1_637620,Oprea1_804239,ZINC00779685,BAS 00295967,5,6-Dibromo-1,3-

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摘 要:Oprea1_637620,Oprea1_804239,ZINC00779685,BAS 00295967,5,6-Dibromo-1,3-bis-(2-hydroxy-ethyl)-1,3-dihydro-benzoimidazol-2-one, 5,6-dibromo-1,3-bis(2-hydroxyethyl)benzimidazol-2-one,Canonical SMILES: C1=C2C(=CC(=C1Br)Br)N(C(=O)N2CCO)CCO,InChI: InChI=1/C
[Synonyms]
Oprea1_637620
Oprea1_804239
ZINC00779685
BAS 00295967
5,6-Dibromo-1,3-bis-(2-hydroxy-ethyl)-1,3-dihydro-benzoimidazol-2-one

[Structure]
Oprea1_637620,Oprea1_804239,ZINC00779685,BAS 00295967,5,6-Dibromo-1,3-

[ Properties Computed from Structure]
Molecular Weight380.03258 [g/mol]
Molecular FormulaC11H12Br2N2O3
XLogP0.9
H-Bond Donor2
H-Bond Acceptor3
Rotatable Bond Count4
Exact Mass379.919421
MonoIsotopic Mass377.921467
Topological Polar Surface Area64
Heavy Atom Count18
Formal Charge0
Complexity291
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: 5,6-dibromo-1,3-bis(2-hydroxyethyl)benzimidazol-2-one
Canonical SMILES: C1=C2C(=CC(=C1Br)Br)N(C(=O)N2CCO)CCO
InChI: InChI=1/C11H12Br2N2O3/c12-7-5-9-10(6-8(7)13)15(2-4-17)11(18)14(9)1-3-16/
h5-6,16-17H,1-4H2

 
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