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Chemical ID: 5756654
Chemical ID:
5756654
Name [?]:
3-(4-chlorophenyl)-5-oxo-2,5-diphenyl-pentanenitrile
SMILES [?]:
c1ccc(cc1)C(C#N)C(CC(=O)c2ccccc2)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C23H18ClNO/c24-20-13-11-18(12-14-20)21(15-23(26)19-9-5-2-6-10-19)22(16-25)17-7-3-1-4-8-17/h1-14,21-22H,15H2
InChi Info:
AuxInfo=1/0/N:1,17,2,6,16,18,3,5,15,19,21,25,22,24,11,8,4,20,14,23,10,7,12,26,9,13/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:26cCCCCCCCCNCCCOCCCCCCCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s4;s7;t8;s7;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s10;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H18ClNO |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 11.4624 |
Area: | 586.711 |
Solvation: | -3.20541 |
Coulombic: | -15.0147 |
Bond Count [?]
All: | 28 |
Single: | 17 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 359.848 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.19 |
LogP (Chemaxon): | 5.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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