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Chemical ID: 4901307
Chemical ID:
4901307
Name [?]:
None
SMILES [?]:
CCN(CCO)c1c2c(c3c4c(c(nc3s2)N5CCOCC5)COC(C4)(C)C)ncn1
InChi [?]:
InChI=1/C22H29N5O3S/c1-4-26(5-8-28)20-18-17(23-13-24-20)16-14-11-22(2,3)30-12-15(14)19(25-21(16)31-18)27-6-9-29-10-7-27/h13,28H,4-12H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,27,28,2,4,18,22,5,19,21,26,23,30,11,12,10,9,8,13,7,15,25,29,31,14,3,17,6,20,24,16/E:(2,3)(6,7)(9,10)/rA:31nCCNCCOCCCCCCCNCSNCCOCCCOCCCCNCN/rB:s1;s2;s3;s4;s5;s3;s7;d8;s9;s10;d11;s12;d13;d10s14;s8s15;s13;s17;s18;s19;s20;s17s21;s12;s23;s24;s11s25;s25;s25;s9;d29;d7s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H29N5O3S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.82007 |
Area: | 634.919 |
Solvation: | -6.05289 |
Coulombic: | -61.8346 |
Bond Count [?]
All: | 35 |
Single: | 29 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 443.564 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.39 |
LogP (Chemaxon): | 3.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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