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Chemical ID: 5471129
Chemical ID:
5471129
Name [?]:
N-[(4-chlorophenyl)methyl]-2-cyano-3-(4-cyanophenyl)-2-[(4-cyanophenyl)methyl]propanamide
SMILES [?]:
c1cc(ccc1CC(Cc2ccc(cc2)C#N)(C#N)C(=O)NCc3ccc(cc3)Cl)C#N
InChi [?]:
InChI=1/C26H19ClN4O/c27-24-11-9-23(10-12-24)17-31-25(32)26(18-30,13-19-1-5-21(15-28)6-2-19)14-20-3-7-22(16-29)8-4-20/h1-12H,13-14,17H2,(H,31,32)
InChi Info:
AuxInfo=1/1/N:1,5,11,15,2,4,12,14,25,29,26,28,7,9,31,16,23,18,6,10,3,13,24,27,20,8,30,32,17,19,22,21/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(19,20)(21,22)(28,29)/rA:32nCCCCCCCCCCCCCCCCNCNCONCCCCCCCClCN/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s13;t16;s8;t18;s8;d20;s20;s22;s23;s24;d25;s26;d27;d24s28;s27;s3;t31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H19ClN4O |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.0179 |
Area: | 699.645 |
Solvation: | -3.47322 |
Coulombic: | -34.6435 |
Bond Count [?]
All: | 34 |
Single: | 21 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 438.908 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.19 |
LogP (Chemaxon): | 5.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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