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Chemical ID: 6002512
Chemical ID:
6002512
Name [?]:
3-fluoro-N-isopentyl-N-(isoxazol-3-ylcarbamoylmethyl)benzamide
SMILES [?]:
CC(C)CCN(CC(=O)Nc1ccon1)C(=O)c2cccc(c2)F
InChi [?]:
InChI=1/C17H20FN3O3/c1-12(2)6-8-21(11-16(22)19-15-7-9-24-20-15)17(23)13-4-3-5-14(18)10-13/h3-5,7,9-10,12H,6,8,11H2,1-2H3,(H,19,20,22)
InChi Info:
AuxInfo=1/1/N:1,3,20,19,21,4,12,5,13,23,7,2,18,22,11,8,16,24,10,15,6,9,17,14/E:(1,2)/rA:24nCCCCCNCCONCCCONCOCCCCCCF/rB:s1;s2;s2;s4;s5;s6;s7;d8;s8;s10;s11;d12;s13;d11s14;s6;d16;s16;s18;d19;s20;d21;d18s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H20FN3O3 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.56669 |
Area: | 537.864 |
Solvation: | -4.87991 |
Coulombic: | -45.1978 |
Bond Count [?]
All: | 25 |
Single: | 18 |
Double: | 7 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 333.358 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.37 |
LogP (Chemaxon): | 3.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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