Chemical ID: 6142677

c1ccc(cc1)N(CCC#N)c2c(c3ccccc3s2)Cl
Chemical ID:
6142677
Name [?]:
3-[(3-chlorobenzothiophen-2-yl)-phenyl-amino]propanenitrile
SMILES [?]:
c1ccc(cc1)N(CCC#N)c2c(c3ccccc3s2)Cl
InChi [?]:
InChI=1/C17H13ClN2S/c18-16-14-9-4-5-10-15(14)21-17(16)20(12-6-11-19)13-7-2-1-3-8-13/h1-5,7-10H,6,12H2
InChi Info:
AuxInfo=1/0/N:1,2,6,16,17,9,3,5,15,18,10,8,4,14,19,13,12,21,11,7,20/E:(2,3)(7,8)/rA:21nCCCCCCNCCCNCCCCCCCCSCl/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;t10;s7;d12;s13;s14;d15;s16;d17;d14s18;s12s19;s13;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H13ClN2S
All Atoms:21
Heavy Atoms:21
Chiral Atoms:0
ZAP Information [?]
Total:10.8951
Area:506.447
Solvation:-1.76605
Coulombic:-12.5476
Bond Count [?]
All:23
Single:15
Double:7
Rotors:4
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:312.817
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:4.76
LogP (Chemaxon):5.09

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Descriptor Annotations

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