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Chemical ID: 5582238
Chemical ID:
5582238
Name [?]:
(2-formyl-6-methoxy-phenyl) 4-bromobenzoate
SMILES [?]:
COc1cccc(c1OC(=O)c2ccc(cc2)Br)C=O
InChi [?]:
InChI=1/C15H11BrO4/c1-19-13-4-2-3-11(9-17)14(13)20-15(18)10-5-7-12(16)8-6-10/h2-9H,1H3
InChi Info:
AuxInfo=1/0/N:1,5,6,4,13,17,14,16,19,12,7,15,3,8,10,18,20,11,2,9/E:(5,6)(7,8)/rA:20nCOCCCCCCOCOCCCCCCBrCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s15;s7;d19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H11BrO4 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.08113 |
Area: | 476.535 |
Solvation: | -3.83224 |
Coulombic: | -35.7398 |
Bond Count [?]
All: | 21 |
Single: | 13 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 335.149 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.67 |
LogP (Chemaxon): | 3.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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