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Chemical ID: 4645364
Chemical ID:
4645364
Name [?]:
4,9-diamino-3-cyano-N-(m-tolyl)-7-thia-5-azabicyclo[4.3.0]nona-2,4,8,10-tetraene-8-carboxamide
SMILES [?]:
Cc1cccc(c1)NC(=O)c2c(c3cc(c(nc3s2)N)C#N)N
InChi [?]:
InChI=1/C16H13N5OS/c1-8-3-2-4-10(5-8)20-15(22)13-12(18)11-6-9(7-17)14(19)21-16(11)23-13/h2-6H,18H2,1H3,(H2,19,21)(H,20,22)
InChi Info:
AuxInfo=1/1/N:1,4,3,5,7,14,21,2,15,6,13,12,11,16,9,18,22,23,20,8,17,10,19/rA:23nCCCCCCCNCOCCCCCCNCSNCNN/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;d11;s12;s13;d14;s15;d16;d13s17;s11s18;s16;s15;t21;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H13N5OS |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4286 |
Area: | 521.389 |
Solvation: | -2.60608 |
Coulombic: | -63.4858 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 323.374 |
H-Bond Donors: | 5 |
H-Bond Acceptors: | 5 |
XLogP: | 2.63 |
LogP (Chemaxon): | 3.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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