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Chemical ID: 4701072
Chemical ID:
4701072
Name [?]:
N-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-4-fluoro-benzamide
SMILES [?]:
CC1(OC(=O)C(=CNC(=O)c2ccc(cc2)F)C(=O)O1)C
InChi [?]:
InChI=1/C14H12FNO5/c1-14(2)20-12(18)10(13(19)21-14)7-16-11(17)8-3-5-9(15)6-4-8/h3-7H,1-2H3,(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,21,12,16,13,15,7,11,14,6,9,4,18,2,17,8,10,5,19,3,20/E:(1,2)(3,4)(5,6)(12,13)(18,19)(20,21)/rA:21nCCOCOCCNCOCCCCCCFCOOC/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s14;s6;d18;s2s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H12FNO5 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.59926 |
Area: | 467.819 |
Solvation: | -4.09622 |
Coulombic: | -62.5612 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 293.247 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.39 |
LogP (Chemaxon): | 1.53 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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