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Chemical ID: 4241924
Chemical ID:
4241924
Name [?]:
methyl 4-[(2-bromobenzoyl)oxymethyl]benzoate
SMILES [?]:
COC(=O)c1ccc(cc1)COC(=O)c2ccccc2Br
InChi [?]:
InChI=1/C16H13BrO4/c1-20-15(18)12-8-6-11(7-9-12)10-21-16(19)13-4-2-3-5-14(13)17/h2-9H,10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,17,18,16,19,7,9,6,10,11,8,5,15,20,3,13,21,4,14,2,12/E:(6,7)(8,9)/rA:21nCOCOCCCCCCCOCOCCCCCCBr/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s8;s11;s12;d13;s13;s15;d16;s17;d18;d15s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H13BrO4 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0494 |
Area: | 507.851 |
Solvation: | -2.64684 |
Coulombic: | -41.9821 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 349.176 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.4 |
LogP (Chemaxon): | 3.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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