Chemical ID: 7087731

COC(=O)CC(=O)c1cccc(c1)Br
Chemical ID:
7087731
Name [?]:
methyl 3-(3-bromophenyl)-3-oxo-propanoate
SMILES [?]:
COC(=O)CC(=O)c1cccc(c1)Br
InChi [?]:
InChI=1/C10H9BrO3/c1-14-10(13)6-9(12)7-3-2-4-8(11)5-7/h2-5H,6H2,1H3
InChi Info:
AuxInfo=1/0/N:1,10,9,11,13,5,8,12,6,3,14,7,4,2/rA:14nCOCOCCOCCCCCCBr/rB:s1;s2;d3;s3;s5;d6;s6;s8;d9;s10;d11;d8s12;s12;/rC:;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C10H9BrO3
All Atoms:23
Heavy Atoms:14
Chiral Atoms:0
ZAP Information [?]
Total:5.82553
Area:385.05
Solvation:-3.80071
Coulombic:-24.2321
Bond Count [?]
All:14
Single:9
Double:5
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:257.081
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:2.76
LogP (Chemaxon):2.04

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Descriptor Annotations

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