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Chemical ID: 6660692
Chemical ID:
6660692
Name [?]:
methyl 4-benzyloxy-3-methoxy-benzoate
SMILES [?]:
COc1cc(ccc1OCc2ccccc2)C(=O)OC
InChi [?]:
InChI=1/C16H16O4/c1-18-15-10-13(16(17)19-2)8-9-14(15)20-11-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,20,14,13,15,12,16,6,7,4,10,11,5,8,3,17,18,2,19,9/E:(4,5)(6,7)/rA:20nCOCCCCCCOCCCCCCCCOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s5;d17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H16O4 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.93988 |
Area: | 484.66 |
Solvation: | -5.17661 |
Coulombic: | -35.407 |
Bond Count [?]
All: | 21 |
Single: | 14 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 272.296 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.23 |
LogP (Chemaxon): | 2.87 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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