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Chemical ID: 4916222
Chemical ID:
4916222
Name [?]:
None
SMILES [?]:
COc1cc2ccnc-3c2c(c1OC)-c4c3c(oc4)SC
InChi [?]:
InChI=1/C16H13NO3S/c1-18-10-6-8-4-5-17-14-11(8)12(15(10)19-2)9-7-20-16(21-3)13(9)14/h4-7H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,14,21,6,7,4,19,5,15,3,10,11,16,9,12,17,8,2,13,18,20/rA:21nCOCCCCCNCCCCOCCCCOCSC/rB:s1;s2;s3;d4;s5;d6;s7;d8;s5s9;d10;d3s11;s12;s13;s11;s9s15;d16;s17;d15s18;s17;s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H13NO3S |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.89119 |
Area: | 463.099 |
Solvation: | -4.68628 |
Coulombic: | -26.8737 |
Bond Count [?]
All: | 24 |
Single: | 17 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 299.345 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.82 |
LogP (Chemaxon): | 2.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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