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Chemical ID: 7087731
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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