Chemical ID: 7266760

Cn1c(nnn1)SCCOc2ccc(cc2)C#N
Chemical ID:
7266760
Name [?]:
4-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]benzonitrile
SMILES [?]:
Cn1c(nnn1)SCCOc2ccc(cc2)C#N
InChi [?]:
InChI=1/C11H11N5OS/c1-16-11(13-14-15-16)18-7-6-17-10-4-2-9(8-12)3-5-10/h2-5H,6-7H2,1H3
InChi Info:
AuxInfo=1/0/N:1,13,15,12,16,9,8,17,14,11,3,18,4,5,6,2,10,7/E:(2,3)(4,5)/rA:18nCNCNNNSCCOCCCCCCCN/rB:s1;s2;d3;s4;s2d5;s3;s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s14;t17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C11H11N5OS
All Atoms:29
Heavy Atoms:18
Chiral Atoms:0
ZAP Information [?]
Total:8.88861
Area:470.863
Solvation:-2.88297
Coulombic:-17.3898
Bond Count [?]
All:19
Single:13
Double:5
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:261.304
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:1.15
LogP (Chemaxon):1.99

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