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Chemical ID: 4477999
Chemical ID:
4477999
Name [?]:
ethyl 3-[(4-bromobenzoyl)oxymethyl]benzoate
SMILES [?]:
CCOC(=O)c1cccc(c1)COC(=O)c2ccc(cc2)Br
InChi [?]:
InChI=1/C17H15BrO4/c1-2-21-17(20)14-5-3-4-12(10-14)11-22-16(19)13-6-8-15(18)9-7-13/h3-10H,2,11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,8,9,7,17,21,18,20,11,12,10,16,6,19,14,4,22,15,5,3,13/E:(6,7)(8,9)/rA:22nCCOCOCCCCCCCOCOCCCCCCBr/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s10;s12;s13;d14;s14;s16;d17;s18;d19;d16s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H15BrO4 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2678 |
Area: | 548.544 |
Solvation: | -2.44579 |
Coulombic: | -42.4695 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 363.203 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.82 |
LogP (Chemaxon): | 4.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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