ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 3929897

Chemical ID:

3929897

Name [?]:

3-fluoro-N-(4-methyl-6-propanoylamino-3-pyridyl)-benzamide

SMILES [?]:

CCC(=O)Nc1cc(c(cn1)NC(=O)c2cccc(c2)F)C

InChi [?]:

InChI=1/C16H16FN3O2/c1-3-15(21)20-14-7-10(2)13(9-18-14)19-16(22)11-5-4-6-12(17)8-11/h4-9H,3H2,1-2H3,(H,19,22)(H,18,20,21)

InChi Info:

AuxInfo=1/1/N:1,22,2,17,16,18,7,20,10,8,15,19,9,6,3,13,21,11,12,5,4,14/rA:22nCCCONCCCCCNNCOCCCCCCFC/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;d6s10;s9;s12;d13;s13;s15;d16;s17;d18;d15s19;s19;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₆FN₃O₂
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	7.36756
Area:	501.216
Solvation:	-5.16283
Coulombic:	-47.5674

Bond Count [?]

All:	23
Single:	15
Double:	8
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	301.316
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	1.94
LogP (Chemaxon):	2.4

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