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Chemical ID: 5813763
Chemical ID:
5813763
Name [?]:
[4-[(1,3-dioxoindan-2-ylidene)methyl]-2-methoxy-phenyl] adamantane-1-carboxylate
SMILES [?]:
COc1cc(ccc1OC(=O)C23CC4CC(C2)CC(C4)C3)C=C5C(=O)c6ccccc6C5=O
InChi [?]:
InChI=1/C28H26O5/c1-32-24-12-16(11-22-25(29)20-4-2-3-5-21(20)26(22)30)6-7-23(24)33-27(31)28-13-17-8-18(14-28)10-19(9-17)15-28/h2-7,11-12,17-19H,8-10,13-15H2,1H3
InChi Info:
AuxInfo=1/0/N:1,28,29,27,30,6,7,15,18,20,22,4,17,13,21,5,16,14,19,26,31,23,8,3,24,32,10,12,25,33,11,2,9/E:(2,3)(4,5)(8,9,10)(13,14,15)(17,18,19)(20,21)(25,26)(29,30)/rA:33nCOCCCCCCOCOCCCCCCCCCCCCCOCCCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;s13;s14;s15;s12s16;s16;s18;s14s19;s12s19;s5;d22;s23;d24;s24;s26;d27;s28;d29;d26s30;s23s31;d32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H26O5 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0805 |
Area: | 638.22 |
Solvation: | -4.87503 |
Coulombic: | -44.4566 |
Bond Count [?]
All: | 38 |
Single: | 28 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 442.503 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 5.69 |
LogP (Chemaxon): | 5.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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