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Chemical ID: 5860330
Chemical ID:
5860330
Name [?]:
4-fluoro-N-[2-methyl-1-[(4-prop-2-ynoxyphenyl)methyleneaminocarbamoyl]propyl]-benzamide
SMILES [?]:
CC(C)C(C(=O)NN=Cc1ccc(cc1)OCC#C)NC(=O)c2ccc(cc2)F
InChi [?]:
InChI=1/C22H22FN3O3/c1-4-13-29-19-11-5-16(6-12-19)14-24-26-22(28)20(15(2)3)25-21(27)17-7-9-18(23)10-8-17/h1,5-12,14-15,20H,13H2,2-3H3,(H,25,27)(H,26,28)
InChi Info:
AuxInfo=1/1/N:19,1,3,18,11,15,24,28,25,27,12,14,17,9,2,10,23,26,13,4,21,5,29,8,20,7,22,6,16/E:(2,3)(5,6)(7,8)(9,10)(11,12)/rA:29cCCCCCONNCCCCCCCOCCCNCOCCCCCCF/rB:s1;s2;s2;s4;d5;s5;s7;w8;s9;s10;d11;s12;d13;d10s14;s13;s16;s17;t18;s4;s20;d21;s21;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22FN3O3 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.92963 |
Area: | 646.206 |
Solvation: | -6.22551 |
Coulombic: | -55.0206 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 395.427 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 4.69 |
LogP (Chemaxon): | 3.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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