Chemical ID: 6886602

COc1ccc(cc1)c2csc3c2c(=O)n(cn3)CC#N
Chemical ID:
6886602
Name [?]:
2-[7-(4-methoxyphenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]acetonitrile
SMILES [?]:
COc1ccc(cc1)c2csc3c2c(=O)n(cn3)CC#N
InChi [?]:
InChI=1/C15H11N3O2S/c1-20-11-4-2-10(3-5-11)12-8-21-14-13(12)15(19)18(7-6-16)9-17-14/h2-5,8-9H,7H2,1H3
InChi Info:
AuxInfo=1/0/N:1,5,7,4,8,20,19,10,17,6,3,9,13,12,14,21,18,16,15,2,11/E:(2,3)(4,5)/rA:21nCOCCCCCCCCSCCCONCNCCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;s11;s9d12;s13;d14;s14;s16;s12d17;s16;s19;t20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H11N3O2S
All Atoms:32
Heavy Atoms:21
Chiral Atoms:0
ZAP Information [?]
Total:7.66517
Area:475.381
Solvation:-4.21937
Coulombic:-31.6256
Bond Count [?]
All:23
Single:15
Double:7
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:297.333
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:1.46
LogP (Chemaxon):2.27

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