Chemical ID: 5422821

c1ccc(c(c1)CSc2nnc(o2)Cc3ccc(cc3)Cl)C#N
Chemical ID:
5422821
Name [?]:
2-[[5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile
SMILES [?]:
c1ccc(c(c1)CSc2nnc(o2)Cc3ccc(cc3)Cl)C#N
InChi [?]:
InChI=1/C17H12ClN3OS/c18-15-7-5-12(6-8-15)9-16-20-21-17(22-16)23-11-14-4-2-1-3-13(14)10-19/h1-8H,9,11H2
InChi Info:
AuxInfo=1/0/N:2,1,3,6,16,20,17,19,14,22,7,15,4,5,18,12,9,21,23,11,10,13,8/E:(5,6)(7,8)/rA:23nCCCCCCCSCNNCOCCCCCCCClCN/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;d9;s10;d11;s9s12;s12;s14;s15;d16;s17;d18;d15s19;s18;s4;t22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H12ClN3OS
All Atoms:23
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:12.0315
Area:564.508
Solvation:-2.08117
Coulombic:-20.8801
Bond Count [?]
All:25
Single:16
Double:8
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:341.815
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:5.25
LogP (Chemaxon):4.31

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