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ZINC00157218,ST5307876,6186-22-7, 1-(4-bromophenyl)propan-2-one,Canoni

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摘 要:ZINC00157218,ST5307876,6186-22-7, 1-(4-bromophenyl)propan-2-one,Canonical SMILES: CC(=O)CC1=CC=C(C=C1)Br,InChI: InChI=1/C9H9BrO/c1-7(11)6-8-2-4-9(10)5-3-8/h2-5H,6H2,1H3,Molecular Weight213.07116 [g/mol]Molecular FormulaC9H9BrOXLogP2.5H-Bond Donor0H-B
[Synonyms]
ZINC00157218
ST5307876
6186-22-7

[Structure]
ZINC00157218,ST5307876,6186-22-7, 1-(4-bromophenyl)propan-2-one,Canoni

[ Properties Computed from Structure]
Molecular Weight213.07116 [g/mol]
Molecular FormulaC9H9BrO
XLogP2.5
H-Bond Donor0
H-Bond Acceptor1
Rotatable Bond Count2
Tautomer Count3
Exact Mass211.983678
MonoIsotopic Mass211.983678
Topological Polar Surface Area17.1
Heavy Atom Count11
Formal Charge0
Complexity137
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: 1-(4-bromophenyl)propan-2-one
Canonical SMILES: CC(=O)CC1=CC=C(C=C1)Br
InChI: InChI=1/C9H9BrO/c1-7(11)6-8-2-4-9(10)5-3-8/h2-5H,6H2,1H3

 
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