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Chemical ID: 7085682
Chemical ID:
7085682
Name [?]:
2-(4-bromophenyl)-3-(4-chlorophenyl)-5-(2-naphthyl)-5-oxo-pentanenitrile
SMILES [?]:
c1ccc2cc(ccc2c1)C(=O)CC(c3ccc(cc3)Cl)C(C#N)c4ccc(cc4)Br
InChi [?]:
InChI=1/C27H19BrClNO/c28-23-11-7-20(8-12-23)26(17-30)25(19-9-13-24(29)14-10-19)16-27(31)22-6-5-18-3-1-2-4-21(18)15-22/h1-15,25-26H,16H2
InChi Info:
AuxInfo=1/0/N:1,2,10,3,8,7,26,30,16,20,27,29,17,19,5,13,23,9,15,25,4,6,28,18,14,22,11,31,21,24,12/E:(7,8)(9,10)(11,12)(13,14)/rA:31cCCCCCCCCCCCOCCCCCCCCClCCNCCCCCCBr/rB:s1;d2;s3;s4;d5;s6;d7;d4s8;d1s9;s6;d11;s11;s13;s14;s15;d16;s17;d18;d15s19;s18;s14;s22;t23;s22;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H19BrClNO |
All Atoms: | 50 |
Heavy Atoms: | 31 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 13.4263 |
Area: | 677.718 |
Solvation: | -3.51668 |
Coulombic: | -15.2444 |
Bond Count [?]
All: | 34 |
Single: | 21 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 488.803 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 7.26 |
LogP (Chemaxon): | 7.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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