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Chemical ID: 4634545
Chemical ID:
4634545
Name [?]:
None
SMILES [?]:
C=CCSc1c2c(c3c4c(c(nc3s2)N5CCOCC5)CCCC4)ncn1
InChi [?]:
InChI=1/C20H22N4OS2/c1-2-11-26-20-17-16(21-12-22-20)15-13-5-3-4-6-14(13)18(23-19(15)27-17)24-7-9-25-10-8-24/h2,12H,1,3-11H2
InChi Info:
AuxInfo=1/0/N:1,2,23,22,24,21,16,20,17,19,3,26,9,10,8,7,6,11,13,5,25,27,12,15,18,4,14/E:(7,8)(9,10)/rA:27nCCCSCCCCCCCNCSNCCOCCCCCCNCN/rB:d1;s2;s3;s4;s5;d6;s7;s8;d9;s10;d11;d8s12;s6s13;s11;s15;s16;s17;s18;s15s19;s10;s21;s22;s9s23;s7;d25;d5s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H22N4OS2 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.7876 |
Area: | 584.736 |
Solvation: | -2.8308 |
Coulombic: | -34.2371 |
Bond Count [?]
All: | 31 |
Single: | 24 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 398.547 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.74 |
LogP (Chemaxon): | 5.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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