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Chemical ID: 7470898
Chemical ID:
7470898
Name [?]:
(2-formyl-6-methoxy-phenyl) 3-bromo-4-methyl-benzoate
SMILES [?]:
Cc1ccc(cc1Br)C(=O)Oc2c(cccc2OC)C=O
InChi [?]:
InChI=1/C16H13BrO4/c1-10-6-7-11(8-13(10)17)16(19)21-15-12(9-18)4-3-5-14(15)20-2/h3-9H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,19,15,14,16,3,4,6,20,2,5,13,7,17,12,9,8,21,10,18,11/rA:21nCCCCCCCBrCOOCCCCCCOCCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;d9;s9;s11;s12;d13;s14;d15;d12s16;s17;s18;s13;d20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H13BrO4 |
All Atoms: | 34 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.56939 |
Area: | 495.877 |
Solvation: | -3.82755 |
Coulombic: | -35.5585 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 349.176 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.89 |
LogP (Chemaxon): | 3.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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