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CBMicro_015737,MLS000104991,STOCK1S-14122,2-(4-Bromo-benzyl)-succinic

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摘 要:CBMicro_015737,MLS000104991,STOCK1S-14122,2-(4-Bromo-benzyl)-succinic acid,BAS 00116520,SMR000054920,BIM-0015710.P001, 2-[(4-bromophenyl)methyl]butanedioic acid,Canonical SMILES: C1=CC(=CC=C1CC(CC(=O)O)C(=O)O)Br,InChI: InChI=1/C11H11BrO4/c12-9-3-1-7(
[Synonyms]
CBMicro_015737
MLS000104991
STOCK1S-14122
2-(4-Bromo-benzyl)-succinic acid
BAS 00116520
SMR000054920
BIM-0015710.P001

[Structure]
CBMicro_015737,MLS000104991,STOCK1S-14122,2-(4-Bromo-benzyl)-succinic

[ Properties Computed from Structure]
Molecular Weight287.10664 [g/mol]
Molecular FormulaC11H11BrO4
XLogP1.8
H-Bond Donor2
H-Bond Acceptor4
Rotatable Bond Count5
Exact Mass285.984071
MonoIsotopic Mass285.984071
Topological Polar Surface Area74.6
Heavy Atom Count16
Formal Charge0
Complexity259
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count1
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 2-[(4-bromophenyl)methyl]butanedioic acid
Canonical SMILES: C1=CC(=CC=C1CC(CC(=O)O)C(=O)O)Br
InChI: InChI=1/C11H11BrO4/c12-9-3-1-7(2-4-9)5-8(11(15)16)6-10(13)14/h1-4,8H,
5-6H2,(H,13,14)(H,15,16)/f/h13,15H

 
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