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Chemical ID: 4813855
Chemical ID:
4813855
Name [?]:
None
SMILES [?]:
CCc1nc2c(c3c(s2)COC(C3)(C)C)c4n1c(nn4)SC
InChi [?]:
InChI=1/C15H18N4OS2/c1-5-10-16-13-11(12-17-18-14(21-4)19(10)12)8-6-15(2,3)20-7-9(8)22-13/h5-7H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,14,15,22,2,13,10,7,8,3,6,16,5,18,12,4,20,19,17,11,21,9/E:(2,3)/rA:22nCCCNCCCCSCOCCCCCNCNNSC/rB:s1;s2;d3;s4;d5;s6;d7;s5s8;s8;s10;s11;s7s12;s12;s12;s6;s3s16;s17;d18;d16s19;s18;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H18N4OS2 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0046 |
Area: | 490.768 |
Solvation: | -2.26458 |
Coulombic: | -25.9936 |
Bond Count [?]
All: | 25 |
Single: | 20 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 334.462 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.14 |
LogP (Chemaxon): | 2.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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