Chemical ID: 4136031

COc1cccc(c1O)C=NNC(=O)CNC(=O)c2ccc(cc2)F
Chemical ID:
4136031
Name [?]:
4-fluoro-N-[(2-hydroxy-3-methoxy-phenyl)methyleneaminocarbamoylmethyl]benzamide
SMILES [?]:
COc1cccc(c1O)C=NNC(=O)CNC(=O)c2ccc(cc2)F
InChi [?]:
InChI=1/C17H16FN3O4/c1-25-14-4-2-3-12(16(14)23)9-20-21-15(22)10-19-17(24)11-5-7-13(18)8-6-11/h2-9,23H,10H2,1H3,(H,19,24)(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,5,6,4,20,24,21,23,10,15,19,7,22,3,13,8,17,25,16,11,12,14,9,18,2/E:(5,6)(7,8)/rA:25nCOCCCCCCOCNNCOCNCOCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s7;w10;s11;s12;d13;s13;s15;s16;d17;s17;s19;d20;s21;d22;d19s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H16FN3O4
All Atoms:25
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:6.82446
Area:562.418
Solvation:-7.23599
Coulombic:-66.8316
Bond Count [?]
All:26
Single:17
Double:9
Rotors:8
Chiral:1
Rigid Segments:7
Chemical Properties
Molecular Weight:345.325
H-Bond Donors:3
H-Bond Acceptors:7
XLogP:2.84
LogP (Chemaxon):1.77

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue