Chemical ID: 7310893

Cc1ccc(c(c1)Oc2c3ccsc3ncn2)C
Chemical ID:
7310893
Name [?]:
2-(2,5-dimethylphenoxy)-7-thia-3,5-diazabicyclo[4.3.0]nona-2,4,8,10-tetraene
SMILES [?]:
Cc1ccc(c(c1)Oc2c3ccsc3ncn2)C
InChi [?]:
InChI=1/C14H12N2OS/c1-9-3-4-10(2)12(7-9)17-13-11-5-6-18-14(11)16-8-15-13/h3-8H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,18,3,4,11,12,7,16,2,5,10,6,9,14,17,15,8,13/rA:18nCCCCCCCOCCCCSCNCNC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;s10;d11;s12;d10s13;s14;d15;d9s16;s5;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H12N2OS
All Atoms:30
Heavy Atoms:18
Chiral Atoms:0
ZAP Information [?]
Total:9.03045
Area:424.892
Solvation:-1.59186
Coulombic:-21.1307
Bond Count [?]
All:20
Single:13
Double:7
Rotors:2
Chiral:0
Rigid Segments:2
Chemical Properties
Molecular Weight:256.324
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:3.46
LogP (Chemaxon):4.45

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