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Chemical ID: 4860043
Chemical ID:
4860043
Name [?]:
None
SMILES [?]:
CCn1c(nc2c3cc4c(nc3sc2c1=O)CC(OC4)(C)C)C
InChi [?]:
InChI=1/C17H19N3O2S/c1-5-20-9(2)18-13-11-6-10-8-22-17(3,4)7-12(10)19-15(11)23-14(13)16(20)21/h6H,5,7-8H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,23,21,22,2,8,17,20,4,9,7,10,6,14,12,15,18,5,11,3,16,19,13/E:(3,4)/rA:23nCCNCNCCCCCNCSCCOCCOCCCC/rB:s1;s2;s3;d4;s5;s6;s7;d8;s9;d10;d7s11;s12;d6s13;s3s14;d15;s10;s17;s18;s9s19;s18;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H19N3O2S |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.36135 |
Area: | 502.13 |
Solvation: | -3.19191 |
Coulombic: | -34.4494 |
Bond Count [?]
All: | 26 |
Single: | 20 |
Double: | 6 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 329.418 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 1.54 |
LogP (Chemaxon): | 2.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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