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Chemical ID: 4634459
Chemical ID:
4634459
Name [?]:
None
SMILES [?]:
CCCSc1c2c(c3c4c(c(nc3s2)N5CCOCC5)COC(C4)(C)C)ncn1
InChi [?]:
InChI=1/C21H26N4O2S2/c1-4-9-28-20-17-16(22-12-23-20)15-13-10-21(2,3)27-11-14(13)18(24-19(15)29-17)25-5-7-26-8-6-25/h12H,4-11H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,25,26,2,16,20,17,19,3,24,21,28,9,10,8,7,6,11,13,5,23,27,29,12,15,18,22,4,14/E:(2,3)(5,6)(7,8)/rA:29nCCCSCCCCCCCNCSNCCOCCCOCCCCNCN/rB:s1;s2;s3;s4;s5;d6;s7;s8;d9;s10;d11;d8s12;s6s13;s11;s15;s16;s17;s18;s15s19;s10;s21;s22;s9s23;s23;s23;s7;d27;d5s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H26N4O2S2 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6611 |
Area: | 624.924 |
Solvation: | -3.96203 |
Coulombic: | -40.6571 |
Bond Count [?]
All: | 33 |
Single: | 27 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 430.589 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.28 |
LogP (Chemaxon): | 4.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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