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Chemical ID: 6832287
Chemical ID:
6832287
Name [?]:
4-methylene-2-(4-pyridyl)-8-(2-thienyl)-1,5,7,9-tetrazabicyclo[4.3.0]nona-6,8-diene-3-carboxamide
SMILES [?]:
C=C1C(C(n2c(nc(n2)c3cccs3)N1)c4ccncc4)C(=O)N
InChi [?]:
InChI=1/C16H14N6OS/c1-9-12(14(17)23)13(10-4-6-18-7-5-10)22-16(19-9)20-15(21-22)11-3-2-8-24-11/h2-8,12-13H,1H2,(H2,17,23)(H,19,20,21)
InChi Info:
AuxInfo=1/1/N:1,12,11,17,21,18,20,13,2,16,10,3,4,22,8,6,24,19,15,7,9,5,23,14/E:(4,5)(6,7)/rA:24cCCCCNCNCNCCCCSNCCCNCCCON/rB:d1;s2;s3;s4;s5;d6;s7;s5d8;s8;d10;s11;d12;s10s13;s2s6;s4;s16;d17;s18;d19;d16s20;s3;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H14N6OS |
All Atoms: | 38 |
Heavy Atoms: | 24 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 9.45308 |
Area: | 515.256 |
Solvation: | -3.42831 |
Coulombic: | -54.6528 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 338.388 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 0.85 |
LogP (Chemaxon): | 0.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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