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Chemical ID: 6164878
Chemical ID:
6164878
Name [?]:
(4-formyl-2-methoxy-phenyl) 2-iodobenzoate
SMILES [?]:
COc1cc(ccc1OC(=O)c2ccccc2I)C=O
InChi [?]:
InChI=1/C15H11IO4/c1-19-14-8-10(9-17)6-7-13(14)20-15(18)11-4-2-3-5-12(11)16/h2-9H,1H3
InChi Info:
AuxInfo=1/0/N:1,14,15,13,16,6,7,4,19,5,12,17,8,3,10,18,20,11,2,9/rA:20nCOCCCCCCOCOCCCCCCICO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s17;s5;d19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H11IO4 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.69603 |
Area: | 482.667 |
Solvation: | -4.37066 |
Coulombic: | -34.8889 |
Bond Count [?]
All: | 21 |
Single: | 13 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 382.15 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.93 |
LogP (Chemaxon): | 3.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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