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Chemical ID: 6713840
Chemical ID:
6713840
Name [?]:
None
SMILES [?]:
Cc1ccc(cc1)n2cnc3c4c(cc[nH+]c4sc3c2=O)N(C)C
InChi [?]:
InChI=1/C18H16N4OS/c1-11-4-6-12(7-5-11)22-10-20-15-14-13(21(2)3)8-9-19-17(14)24-16(15)18(22)23/h4-10H,1-3H3/p+1
InChi Info:
AuxInfo=1/1/N:1,23,24,3,7,4,6,14,15,9,2,5,13,12,11,19,17,20,16,10,22,8,21,18/E:(2,3)(4,5)(6,7)/rA:24nCCCCCCCNCNCCCCCN+CSCCONCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;s11;s12;d13;s14;d15;d12s16;s17;d11s18;s8s19;d20;s13;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17N4OS+ |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -22.7825 |
Area: | 517.371 |
Solvation: | -35.7168 |
Coulombic: | -16.7067 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 337.42 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.58 |
LogP (Chemaxon): | 3.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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