Chemical ID: 4916222

COc1cc2ccnc-3c2c(c1OC)-c4c3c(oc4)SC
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

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue