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Chemical ID: 4609480
Chemical ID:
4609480
Name [?]:
None
SMILES [?]:
CC(C)CCNc1c2c(c3c4c(c(nc3s2)N5CCOCC5)COC(C4)(C)C)ncn1
InChi [?]:
InChI=1/C23H31N5O2S/c1-14(2)5-6-24-20-19-18(25-13-26-20)17-15-11-23(3,4)30-12-16(15)21(27-22(17)31-19)28-7-9-29-10-8-28/h13-14H,5-12H2,1-4H3,(H,24,25,26)
InChi Info:
AuxInfo=1/1/N:1,3,27,28,4,5,18,22,19,21,26,23,30,2,11,12,10,9,8,7,13,15,25,6,29,31,14,17,20,24,16/E:(1,2)(3,4)(7,8)(9,10)/rA:31nCCCCCNCCCCCCCNCSNCCOCCCOCCCCNCN/rB:s1;s2;s2;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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H31N5O2S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.3828 |
Area: | 660.637 |
Solvation: | -4.13315 |
Coulombic: | -52.006 |
Bond Count [?]
All: | 35 |
Single: | 29 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 441.591 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.97 |
LogP (Chemaxon): | 4.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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