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Chemical ID: 6224133
Chemical ID:
6224133
Name [?]:
None
SMILES [?]:
CCC(=O)Nc1nc-2c(s1)Cc3c2cccc3
InChi [?]:
InChI=1/C13H12N2OS/c1-2-11(16)14-13-15-12-9-6-4-3-5-8(9)7-10(12)17-13/h3-6H,2,7H2,1H3,(H,14,15,16)
InChi Info:
AuxInfo=1/1/N:1,2,16,15,17,14,11,12,13,9,3,8,6,5,7,4,10/rA:17nCCCONCNCCSCCCCCCC/rB:s1;s2;d3;s3;s5;d6;s7;d8;s6s9;s9;s11;s8s12;d13;s14;d15;d12s16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H12N2OS |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.96197 |
Area: | 424.388 |
Solvation: | -2.64772 |
Coulombic: | -25.8289 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 244.313 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 1.72 |
LogP (Chemaxon): | 2.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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