ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4777745

Chemical ID:

4777745

Name [?]:

4-(5-fluoro-2-methyl-phenyl)amino-4-oxo-but-2-enoic acid

SMILES [?]:

Cc1ccc(cc1NC(=O)C=CC(=O)O)F

InChi [?]:

InChI=1/C11H10FNO3/c1-7-2-3-8(12)6-9(7)13-10(14)4-5-11(15)16/h2-6H,1H3,(H,13,14)(H,15,16)

InChi Info:

AuxInfo=1/1/N:1,3,4,11,12,6,2,5,7,9,13,16,8,10,14,15/E:(15,16)/rA:16nCCCCCCCNCOCCCOOF/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;w11;s12;d13;s13;s5;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₀FNO₃
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	5.28616
Area:	381.818
Solvation:	-4.25928
Coulombic:	-49.6344

Bond Count [?]

All:	16
Single:	10
Double:	6
Rotors:	4
Chiral:	1
Rigid Segments:	4

Chemical Properties

Molecular Weight:	223.2
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	1.33
LogP (Chemaxon):	1.54

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