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Chemical ID: 4340532
Chemical ID:
4340532
Name [?]:
None
SMILES [?]:
Cc1ccc(cc1)n2cnc3c4c(ccnc4sc3c2=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
InChi Info:
AuxInfo=1/0/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:24nCCCCCCCNCNCCCCCNCSCCONCC/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: | C18H16N4OS |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.85648 |
Area: | 517.367 |
Solvation: | -3.0777 |
Coulombic: | -32.7282 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 336.412 |
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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