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Chemical ID: 7469031
Chemical ID:
7469031
Name [?]:
(3-formylphenyl) 3-bromo-4-methyl-benzoate
SMILES [?]:
Cc1ccc(cc1Br)C(=O)Oc2cccc(c2)C=O
InChi [?]:
InChI=1/C15H11BrO3/c1-10-5-6-12(8-14(10)16)15(18)19-13-4-2-3-11(7-13)9-17/h2-9H,1H3
InChi Info:
AuxInfo=1/0/N:1,14,15,13,3,4,17,6,18,2,16,5,12,7,9,8,19,10,11/rA:19nCCCCCCCBrCOOCCCCCCCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;d9;s9;s11;s12;d13;s14;d15;d12s16;s16;d18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H11BrO3 |
All Atoms: | 30 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.94098 |
Area: | 467.577 |
Solvation: | -2.74845 |
Coulombic: | -28.2079 |
Bond Count [?]
All: | 20 |
Single: | 12 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 319.15 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.24 |
LogP (Chemaxon): | 4.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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