Chemical ID: 4620461

CC(=C)CSc1c2c(c3c4c(c(nc3s2)N5CCOCC5)COC(C4)(C)C)ncn1
Chemical ID:
4620461
Name [?]:
None
SMILES [?]:
CC(=C)CSc1c2c(c3c4c(c(nc3s2)N5CCOCC5)COC(C4)(C)C)ncn1
InChi [?]:
InChI=1/C22H26N4O2S2/c1-13(2)11-29-21-18-17(23-12-24-21)16-14-9-22(3,4)28-10-15(14)19(25-20(16)30-18)26-5-7-27-8-6-26/h12H,1,5-11H2,2-4H3
InChi Info:
AuxInfo=1/0/N:3,1,26,27,17,21,18,20,25,22,4,29,2,10,11,9,8,7,12,14,6,24,28,30,13,16,19,23,5,15/E:(3,4)(5,6)(7,8)/rA:30nCCCCSCCCCCCCNCSNCCOCCCOCCCCNCN/rB:s1;d2;s2;s4;s5;s6;d7;s8;s9;d10;s11;d12;d9s13;s7s14;s12;s16;s17;s18;s19;s16s20;s11;s22;s23;s10s24;s24;s24;s8;d28;d6s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H26N4O2S2
All Atoms:30
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:11.8481
Area:637.414
Solvation:-4.08722
Coulombic:-41.4763
Bond Count [?]
All:34
Single:27
Double:7
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:442.6
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:2.77
LogP (Chemaxon):4.83

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Descriptor Annotations

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