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Chemical ID: 4871937
Chemical ID:
4871937
Name [?]:
None
SMILES [?]:
CCCSc1c2c(c3c4c(c(nc3s2)CC(C)C)COC(C4)(C)C)ncn1
InChi [?]:
InChI=1/C21H27N3OS2/c1-6-7-26-20-18-17(22-11-23-20)16-13-9-21(4,5)25-10-14(13)15(8-12(2)3)24-19(16)27-18/h11-12H,6-10H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,17,18,23,24,2,3,15,22,19,26,16,9,10,11,8,7,6,13,5,21,25,27,12,20,4,14/E:(2,3)(4,5)/rA:27nCCCSCCCCCCCNCSCCCCCOCCCCNCN/rB:s1;s2;s3;s4;s5;d6;s7;s8;d9;s10;d11;d8s12;s6s13;s11;s15;s16;s16;s10;s19;s20;s9s21;s21;s21;s7;d25;d5s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H27N3OS2 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.3908 |
Area: | 596.403 |
Solvation: | -2.51929 |
Coulombic: | -26.2521 |
Bond Count [?]
All: | 30 |
Single: | 24 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 401.591 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 4.39 |
LogP (Chemaxon): | 5.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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