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Chemical ID: 4901648
Chemical ID:
4901648
Name [?]:
None
SMILES [?]:
CCC(C)Nc1c2c(c3c4c(c(nc3s2)N5CCOCC5)COC(C4)(C)C)nc(n1)SC
InChi [?]:
InChI=1/C23H31N5O2S2/c1-6-13(2)24-19-18-17(25-22(26-19)31-5)16-14-11-23(3,4)30-12-15(14)20(27-21(16)32-18)28-7-9-29-10-8-28/h13H,6-12H2,1-5H3,(H,24,25,26)
InChi Info:
AuxInfo=1/1/N:1,4,26,27,32,2,17,21,18,20,25,22,3,10,11,9,8,7,6,12,14,29,24,5,28,30,13,16,19,23,31,15/E:(3,4)(7,8)(9,10)/rA:32cCCCCNCCCCCCCNCSNCCOCCCOCCCCNCNSC/rB:s1;s2;s3;s3;s5;s6;d7;s8;s9;d10;s11;d12;d9s13;s7s14;s12;s16;s17;s18;s19;s16s20;s11;s22;s23;s10s24;s24;s24;s8;d28;d6s29;s29;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H31N5O2S2 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.9447 |
Area: | 673.53 |
Solvation: | -3.89356 |
Coulombic: | -53.6316 |
Bond Count [?]
All: | 36 |
Single: | 30 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 473.657 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.18 |
LogP (Chemaxon): | 5.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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