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Chemical ID: 4620039
Chemical ID:
4620039
Name [?]:
None
SMILES [?]:
CC(C)CSc1c2c(c3c4c(c(nc3s2)N5CCOCC5)COC(C4)(C)C)ncn1
InChi [?]:
InChI=1/C22H28N4O2S2/c1-13(2)11-29-21-18-17(23-12-24-21)16-14-9-22(3,4)28-10-15(14)19(25-20(16)30-18)26-5-7-27-8-6-26/h12-13H,5-11H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,26,27,17,21,18,20,25,22,4,29,2,10,11,9,8,7,12,14,6,24,28,30,13,16,19,23,5,15/E:(1,2)(3,4)(5,6)(7,8)/rA:30nCCCCSCCCCCCCNCSNCCOCCCOCCCCNCN/rB:s1;s2;s2;s4;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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H28N4O2S2 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1363 |
Area: | 644.523 |
Solvation: | -3.9768 |
Coulombic: | -40.9475 |
Bond Count [?]
All: | 34 |
Single: | 28 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 444.615 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.58 |
LogP (Chemaxon): | 5.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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