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Chemical ID: 6142677
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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