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Chemical ID: 6139776
Chemical ID:
6139776
Name [?]:
2-(4-methylphenoxy)-7-thia-3,5-diazabicyclo[4.3.0]nona-2,4,8,10-tetraene
SMILES [?]:
Cc1ccc(cc1)Oc2c3ccsc3ncn2
InChi [?]:
InChI=1/C13H10N2OS/c1-9-2-4-10(5-3-9)16-12-11-6-7-17-13(11)15-8-14-12/h2-8H,1H3
InChi Info:
AuxInfo=1/0/N:1,3,7,4,6,11,12,16,2,5,10,9,14,17,15,8,13/E:(2,3)(4,5)/rA:17nCCCCCCCOCCCCSCNCN/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;d11;s12;d10s13;s14;d15;d9s16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H10N2OS |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.6164 |
Area: | 410.076 |
Solvation: | -1.63549 |
Coulombic: | -21.1601 |
Bond Count [?]
All: | 19 |
Single: | 12 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 242.297 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.24 |
LogP (Chemaxon): | 3.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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