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Chemical ID: 4650979
Chemical ID:
4650979
Name [?]:
None
SMILES [?]:
Cc1cccc(c1)n2c(=O)c3c4c(sc3nc2SCCC(C)C)COC(C4)(C)C
InChi [?]:
InChI=1/C23H28N2O2S2/c1-14(2)9-10-28-22-24-20-19(17-12-23(4,5)27-13-18(17)29-20)21(26)25(22)16-8-6-7-15(3)11-16/h6-8,11,14H,9-10,12-13H2,1-5H3
InChi Info:
AuxInfo=1/0/N:22,23,1,28,29,4,3,5,20,19,7,27,24,21,2,6,12,13,11,15,9,17,26,16,8,10,25,18,14/E:(1,2)(4,5)/rA:29nCCCCCCCNCOCCCSCNCSCCCCCCOCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;d12;s13;d11s14;s15;s8d16;s17;s18;s19;s20;s21;s21;s13;s24;s25;s12s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H28N2O2S2 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.3908 |
Area: | 644.481 |
Solvation: | -2.72127 |
Coulombic: | -33.6939 |
Bond Count [?]
All: | 32 |
Single: | 25 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 428.613 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.71 |
LogP (Chemaxon): | 5.8 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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