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Chemical ID: 6448896
Chemical ID:
6448896
Name [?]:
None
SMILES [?]:
c1ccc(cc1)COCn2cnc3c2cnc4c3scc4
InChi [?]:
InChI=1/C16H13N3OS/c1-2-4-12(5-3-1)9-20-11-19-10-18-15-14(19)8-17-13-6-7-21-16(13)15/h1-8,10H,9,11H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,21,20,15,7,11,9,4,17,14,13,18,16,12,10,8,19/E:(2,3)(4,5)/rA:21nCCCCCCCOCNCNCCCNCCSCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;d11;s12;s10s13;d14;s15;d16;d13s17;s18;s19;s17d20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H13N3OS |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.75079 |
Area: | 492.286 |
Solvation: | -3.55635 |
Coulombic: | -26.1786 |
Bond Count [?]
All: | 24 |
Single: | 16 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 295.36 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 2.89 |
LogP (Chemaxon): | 3.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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