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Chemical ID: 5720280
Chemical ID:
5720280
Name [?]:
(7-methyl-2-oxo-chromen-4-yl)methyl 2-(2-naphthylsulfanyl)acetate
SMILES [?]:
Cc1ccc2c(cc(=O)oc2c1)COC(=O)CSc3ccc4ccccc4c3
InChi [?]:
InChI=1/C23H18O4S/c1-15-6-9-20-18(12-22(24)27-21(20)10-15)13-26-23(25)14-28-19-8-7-16-4-2-3-5-17(16)11-19/h2-12H,13-14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,24,25,23,26,3,21,20,4,12,28,7,13,17,2,22,27,6,19,5,11,8,15,9,16,14,10,18/rA:28nCCCCCCCCOOCCCOCOCSCCCCCCCCCC/rB:s1;s2;d3;s4;s5;d6;s7;d8;s8;d5s10;d2s11;s6;s13;s14;d15;s15;s17;s18;s19;d20;s21;s22;d23;s24;d25;d22s26;d19s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H18O4S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5667 |
Area: | 616.847 |
Solvation: | -3.85449 |
Coulombic: | -39.9081 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 390.453 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.28 |
LogP (Chemaxon): | 5.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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