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Chemical ID: 5662104
Chemical ID:
5662104
Name [?]:
None
SMILES [?]:
CCCc1c2c(c3c4c(c(=S)[nH]cn4)sc3n1)CC(OC2)(C)C
InChi [?]:
InChI=1/C17H19N3OS2/c1-4-5-11-10-7-21-17(2,3)6-9(10)12-13-14(23-16(12)20-11)15(22)19-8-18-13/h8H,4-7H2,1-3H3,(H,18,19,22)
InChi Info:
AuxInfo=1/1/N:1,22,23,2,3,18,21,13,6,5,4,7,8,9,10,16,19,14,12,17,20,11,15/E:(2,3)/rA:23nCCCCCCCCCCSNCNSCNCCOCCC/rB:s1;s2;s3;s4;d5;s6;s7;d8;s9;d10;s10;s12;s8d13;s9;d7s15;d4s16;s6;s18;s19;s5s20;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H19N3OS2 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.3504 |
Area: | 515.445 |
Solvation: | -2.53573 |
Coulombic: | -30.59 |
Bond Count [?]
All: | 26 |
Single: | 20 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 345.484 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 2.68 |
LogP (Chemaxon): | 3.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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