Chemical ID: 7150652

CCOc1cc(ccc1OC(=O)c2cccc(c2)Br)C=O
Chemical ID:
7150652
Name [?]:
(2-ethoxy-4-formyl-phenyl) 3-bromobenzoate
SMILES [?]:
CCOc1cc(ccc1OC(=O)c2cccc(c2)Br)C=O
InChi [?]:
InChI=1/C16H13BrO4/c1-2-20-15-8-11(10-18)6-7-14(15)21-16(19)12-4-3-5-13(17)9-12/h3-10H,2H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,15,14,16,7,8,5,18,20,6,13,17,9,4,11,19,21,12,3,10/rA:21nCCOCCCCCCOCOCCCCCCBrCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s17;s6;d20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H13BrO4
All Atoms:34
Heavy Atoms:21
Chiral Atoms:0
ZAP Information [?]
Total:8.49875
Area:508.64
Solvation:-4.21725
Coulombic:-35.3357
Bond Count [?]
All:22
Single:14
Double:8
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:349.176
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:4.09
LogP (Chemaxon):3.83

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Descriptor Annotations

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