Chemical ID: 4871937

CCCSc1c2c(c3c4c(c(nc3s2)CC(C)C)COC(C4)(C)C)ncn1
Chemical ID:
4871937
Name [?]:
None
SMILES [?]:
CCCSc1c2c(c3c4c(c(nc3s2)CC(C)C)COC(C4)(C)C)ncn1
InChi [?]:
InChI=1/C21H27N3OS2/c1-6-7-26-20-18-17(22-11-23-20)16-13-9-21(4,5)25-10-14(13)15(8-12(2)3)24-19(16)27-18/h11-12H,6-10H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,17,18,23,24,2,3,15,22,19,26,16,9,10,11,8,7,6,13,5,21,25,27,12,20,4,14/E:(2,3)(4,5)/rA:27nCCCSCCCCCCCNCSCCCCCOCCCCNCN/rB:s1;s2;s3;s4;s5;d6;s7;s8;d9;s10;d11;d8s12;s6s13;s11;s15;s16;s16;s10;s19;s20;s9s21;s21;s21;s7;d25;d5s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H27N3OS2
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:12.3908
Area:596.403
Solvation:-2.51929
Coulombic:-26.2521
Bond Count [?]
All:30
Single:24
Double:6
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:401.591
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:4.39
LogP (Chemaxon):5.65

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Descriptor Annotations

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