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Chemical ID: 5821797
Chemical ID:
5821797
Name [?]:
methyl 3-[(4-bromophenoxy)methyl]benzoate
SMILES [?]:
COC(=O)c1cccc(c1)COc2ccc(cc2)Br
InChi [?]:
InChI=1/C15H13BrO3/c1-18-15(17)12-4-2-3-11(9-12)10-19-14-7-5-13(16)6-8-14/h2-9H,10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,7,8,6,15,17,14,18,10,11,9,5,16,13,3,19,4,2,12/E:(5,6)(7,8)/rA:19nCOCOCCCCCCCOCCCCCCBr/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s9;s11;s12;s13;d14;s15;d16;d13s17;s16;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H13BrO3 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.97764 |
Area: | 480.099 |
Solvation: | -3.02483 |
Coulombic: | -29.3773 |
Bond Count [?]
All: | 20 |
Single: | 13 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 321.166 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.38 |
LogP (Chemaxon): | 3.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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