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Chemical ID: 7258023
Chemical ID:
7258023
Name [?]:
2-(4-benzoylphenoxy)-N-[2-(cyanomethylsulfanyl)phenyl]-acetamide
SMILES [?]:
c1ccc(cc1)C(=O)c2ccc(cc2)OCC(=O)Nc3ccccc3SCC#N
InChi [?]:
InChI=1/C23H18N2O3S/c24-14-15-29-21-9-5-4-8-20(21)25-22(26)16-28-19-12-10-18(11-13-19)23(27)17-6-2-1-3-7-17/h1-13H,15-16H2,(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,2,6,22,23,3,5,21,24,10,14,11,13,28,27,16,4,9,12,20,25,17,7,29,19,18,8,15,26/E:(2,3)(6,7)(10,11)(12,13)/rA:29nCCCCCCCOCCCCCCOCCONCCCCCCSCCN/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;d10;s11;d12;d9s13;s12;s15;s16;d17;s17;s19;s20;d21;s22;d23;d20s24;s25;s26;s27;t28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H18N2O3S |
All Atoms: | 47 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5602 |
Area: | 654.508 |
Solvation: | -5.80256 |
Coulombic: | -41.7998 |
Bond Count [?]
All: | 31 |
Single: | 19 |
Double: | 11 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 402.467 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.2 |
LogP (Chemaxon): | 4.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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