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Chemical ID: 6933670
Chemical ID:
6933670
Name [?]:
4-acetamido-N-(3-chloro-4-cyano-phenyl)-benzamide
SMILES [?]:
CC(=O)Nc1ccc(cc1)C(=O)Nc2ccc(c(c2)Cl)C#N
InChi [?]:
InChI=1/C16H12ClN3O2/c1-10(21)19-13-5-2-11(3-6-13)16(22)20-14-7-4-12(9-18)15(17)8-14/h2-8H,1H3,(H,19,21)(H,20,22)
InChi Info:
AuxInfo=1/1/N:1,7,9,16,6,10,15,19,21,2,8,17,5,14,18,11,20,22,4,13,3,12/E:(2,3)(5,6)/rA:22nCCONCCCCCCCONCCCCCCClCN/rB:s1;d2;s2;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;d15;s16;d17;d14s18;s18;s17;t21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H12ClN3O2 |
All Atoms: | 34 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.53061 |
Area: | 523.914 |
Solvation: | -3.56723 |
Coulombic: | -43.8173 |
Bond Count [?]
All: | 23 |
Single: | 14 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 313.738 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 2.59 |
LogP (Chemaxon): | 2.76 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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