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ZERO/005613,ZINC00499439, methyl 5-bromo-1H-indole-2-carboxylate,Canon

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摘 要:ZERO/005613,ZINC00499439, methyl 5-bromo-1H-indole-2-carboxylate,Canonical SMILES: COC(=O)C1=CC2=C(N1)C=CC(=C2)Br,InChI: InChI=1/C10H8BrNO2/c1-14-10(13)9-5-6-4-7(11)2-3-8(6)12-9/h2-5,12H,1H3,Molecular Weight254.08002 [g/mol]Molecular FormulaC10H8BrNO
[Synonyms]
ZERO/005613
ZINC00499439

[Structure]
ZERO/005613,ZINC00499439, methyl 5-bromo-1H-indole-2-carboxylate,Canon

[ Properties Computed from Structure]
Molecular Weight254.08002 [g/mol]
Molecular FormulaC10H8BrNO2
XLogP2.9
H-Bond Donor1
H-Bond Acceptor3
Rotatable Bond Count2
Tautomer Count2
Exact Mass252.973841
MonoIsotopic Mass252.973841
Topological Polar Surface Area42.1
Heavy Atom Count14
Formal Charge0
Complexity234
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: methyl 5-bromo-1H-indole-2-carboxylate
Canonical SMILES: COC(=O)C1=CC2=C(N1)C=CC(=C2)Br
InChI: InChI=1/C10H8BrNO2/c1-14-10(13)9-5-6-4-7(11)2-3-8(6)12-9/h2-5,12H,1H3

 
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