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Chemical ID: 4757812
Chemical ID:
4757812
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)-c3c(c(c(c(=O)[nH]3)C#N)c4cccnc4)CS2
InChi [?]:
InChI=1/C18H11N3OS/c19-8-13-16(11-4-3-7-20-9-11)14-10-23-15-6-2-1-5-12(15)17(14)21-18(13)22/h1-7,9H,10H2,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,2,18,17,6,3,19,14,21,22,16,5,10,8,4,9,7,11,15,20,13,12,23/rA:23nCCCCCCCCCCCONCNCCCCNCCS/rB:s1;d2;s3;d4;d1s5;s5;d7;s8;d9;s10;d11;s7s11;s10;t14;s9;s16;d17;s18;d19;d16s20;s8;s4s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H11N3OS |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.07432 |
Area: | 483.819 |
Solvation: | -3.02116 |
Coulombic: | -29.8464 |
Bond Count [?]
All: | 26 |
Single: | 16 |
Double: | 9 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 317.366 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.17 |
LogP (Chemaxon): | 2.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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