Chemical ID: 4447642

COc1cc(c(cc1OC(=O)c2ccccc2)Br)C=O
Chemical ID:
4447642
Name [?]:
(5-bromo-4-formyl-2-methoxy-phenyl) benzoate
SMILES [?]:
COc1cc(c(cc1OC(=O)c2ccccc2)Br)C=O
InChi [?]:
InChI=1/C15H11BrO4/c1-19-13-7-11(9-17)12(16)8-14(13)20-15(18)10-5-3-2-4-6-10/h2-9H,1H3
InChi Info:
AuxInfo=1/0/N:1,15,14,16,13,17,4,7,19,12,5,6,3,8,10,18,20,11,2,9/E:(3,4)(5,6)/rA:20nCOCCCCCCOCOCCCCCCBrCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s6;s5;d19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H11BrO4
All Atoms:20
Heavy Atoms:20
Chiral Atoms:0
ZAP Information [?]
Total:7.15178
Area:469.332
Solvation:-4.58153
Coulombic:-34.4009
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

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