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Chemical ID: 5861760
Chemical ID:
5861760
Name [?]:
4-chloro-N-[1-[(4-fluorophenyl)methyleneaminocarbamoyl]-3-methyl-butyl]-benzamide
SMILES [?]:
CC(C)CC(C(=O)NN=Cc1ccc(cc1)F)NC(=O)c2ccc(cc2)Cl
InChi [?]:
InChI=1/C20H21ClFN3O2/c1-13(2)11-18(24-19(26)15-5-7-16(21)8-6-15)20(27)25-23-12-14-3-9-17(22)10-4-14/h3-10,12-13,18H,11H2,1-2H3,(H,24,26)(H,25,27)
InChi Info:
AuxInfo=1/1/N:1,3,12,16,22,26,23,25,13,15,4,10,2,11,21,24,14,5,19,6,27,17,9,18,8,20,7/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:27cCCCCCCONNCCCCCCCFNCOCCCCCCCl/rB:s1;s2;s2;s4;s5;d6;s6;s8;w9;s10;s11;d12;s13;d14;d11s15;s14;s5;s18;d19;s19;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H21ClFN3O2 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.7238 |
Area: | 610.221 |
Solvation: | -4.53169 |
Coulombic: | -46.6177 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 389.851 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 5.91 |
LogP (Chemaxon): | 4.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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