Chemical ID: 4634459

CCCSc1c2c(c3c4c(c(nc3s2)N5CCOCC5)COC(C4)(C)C)ncn1
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

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue