Chemical ID: 5859939

COc1ccc(cc1OC)C(=O)NCc2nnc(n2CC=C)SCC(=O)Nc3ccc4ccccc4c3
Chemical ID:
5859939
Name [?]:
N-[[4-allyl-5-(2-naphthylcarbamoylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxy-benzamide
SMILES [?]:
COc1ccc(cc1OC)C(=O)NCc2nnc(n2CC=C)SCC(=O)Nc3ccc4ccccc4c3
InChi [?]:
None
InChi Info:
None

Chemical Details

Atom Count
Formula:C27H27N5O4S
All Atoms:37
Heavy Atoms:37
Chiral Atoms:0
ZAP Information [?]
Total:12.1085
Area:786.359
Solvation:-7.55048
Coulombic:-69.607
Bond Count [?]
All:40
Single:27
Double:13
Rotors:13
Chiral:0
Rigid Segments:10
Chemical Properties
Molecular Weight:517.601
H-Bond Donors:2
H-Bond Acceptors:6
XLogP:5.15
LogP (Chemaxon):3.18

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