Chemical ID: 6448896

c1ccc(cc1)COCn2cnc3c2cnc4c3scc4
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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