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Chemical ID: 4897268
Chemical ID:
4897268
Name [?]:
None
SMILES [?]:
CCCCCNc1c2c(c3c4c(c(nc3s2)N5CCOCC5)COC(C4)(C)C)nc(n1)SC
InChi [?]:
InChI=1/C24H33N5O2S2/c1-5-6-7-8-25-20-19-18(26-23(27-20)32-4)17-15-13-24(2,3)31-14-16(15)21(28-22(17)33-19)29-9-11-30-12-10-29/h5-14H2,1-4H3,(H,25,26,27)
InChi Info:
AuxInfo=1/1/N:1,27,28,33,2,3,4,5,18,22,19,21,26,23,11,12,10,9,8,7,13,15,30,25,6,29,31,14,17,20,24,32,16/E:(2,3)(9,10)(11,12)/rA:33nCCCCCNCCCCCCCNCSNCCOCCCOCCCCNCNSC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;s10;d11;s12;d13;d10s14;s8s15;s13;s17;s18;s19;s20;s17s21;s12;s23;s24;s11s25;s25;s25;s9;d29;d7s30;s30;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H33N5O2S2 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.0168 |
Area: | 718.588 |
Solvation: | -3.94787 |
Coulombic: | -54.1721 |
Bond Count [?]
All: | 37 |
Single: | 31 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 487.683 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.86 |
LogP (Chemaxon): | 5.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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