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Chemical ID: 4619908
Chemical ID:
4619908
Name [?]:
None
SMILES [?]:
CCCCCSc1nc2c(c3c(s2)CC(CC3)C)c(=O)n1c4ccc(cc4)OC
InChi [?]:
InChI=1/C23H28N2O2S2/c1-4-5-6-13-28-23-24-21-20(18-12-7-15(2)14-19(18)29-21)22(26)25(23)16-8-10-17(27-3)11-9-16/h8-11,15H,4-7,12-14H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,18,29,2,3,4,16,23,27,24,26,17,5,14,15,22,25,11,12,10,9,19,7,8,21,20,28,6,13/E:(8,9)(10,11)/rA:29cCCCCCSCNCCCCSCCCCCCONCCCCCCOC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;s10;d11;s9s12;s12;s14;s15;s11s16;s15;s10;d19;s7s19;s21;s22;d23;s24;d25;d22s26;s25;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H28N2O2S2 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.6964 |
Area: | 656.49 |
Solvation: | -2.7158 |
Coulombic: | -33.0599 |
Bond Count [?]
All: | 32 |
Single: | 25 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 428.613 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.16 |
LogP (Chemaxon): | 6.34 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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