ChemDB: Chemical Search
Download
Chemical ID: 5588296
Chemical ID:
5588296
Name [?]:
2-fluoro-N-[(3-nitrophenyl)methyleneaminocarbamoylmethyl]benzamide
SMILES [?]:
c1ccc(c(c1)C(=O)NCC(=O)NN=Cc2cccc(c2)[N+](=O)[O-])F
InChi [?]:
InChI=1/C16H13FN4O4/c17-14-7-2-1-6-13(14)16(23)18-10-15(22)20-19-9-11-4-3-5-12(8-11)21(24)25/h1-9H,10H2,(H,18,23)(H,20,22)
InChi Info:
AuxInfo=1/1/N:1,2,18,17,19,6,3,21,15,10,16,20,5,4,11,7,25,9,14,13,22,12,8,23,24/E:(24,25)/CRV:21.5/rA:25nCCCCCCCONCCONNCCCCCCCN+OO-F/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;s10;d11;s11;s13;w14;s15;s16;d17;s18;d19;d16s20;s20;d22;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H13FN4O4 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.03716 |
Area: | 559.001 |
Solvation: | -10.9379 |
Coulombic: | -54.5158 |
Bond Count [?]
All: | 26 |
Single: | 16 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 344.297 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 3.1 |
LogP (Chemaxon): | 2.26 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|