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Chemical ID: 4568396
Chemical ID:
4568396
Name [?]:
7-[2-(1,2-dimethylindol-3-yl)-2-oxo-ethoxy]-3-hexyl-4-methyl-chromen-2-one
SMILES [?]:
CCCCCCc1c(c2ccc(cc2oc1=O)OCC(=O)c3c(n(c4c3cccc4)C)C)C
InChi [?]:
InChI=1/C28H31NO4/c1-5-6-7-8-11-22-18(2)21-15-14-20(16-26(21)33-28(22)31)32-17-25(30)27-19(3)29(4)24-13-10-9-12-23(24)27/h9-10,12-16H,5-8,11,17H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,33,32,31,2,3,4,5,28,29,6,27,30,11,10,13,19,8,23,12,9,7,26,25,20,14,22,16,24,21,17,18,15/rA:33nCCCCCCCCCCCCCCOCOOCCOCCNCCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;s9;d10;s11;d12;d9s13;s14;s7s15;d16;s12;s18;s19;d20;s20;d22;s23;s24;s22s25;d26;s27;d28;d25s29;s24;s23;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H31NO4 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.2956 |
Area: | 709.472 |
Solvation: | -5.4412 |
Coulombic: | -40.9332 |
Bond Count [?]
All: | 36 |
Single: | 26 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 445.55 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 6.86 |
LogP (Chemaxon): | 6.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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