ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5783706

Chemical ID:

5783706

Name [?]:

N-(benzylideneaminocarbamoylmethyl)-3-fluoro-benzamide

SMILES [?]:

c1ccc(cc1)C=NNC(=O)CNC(=O)c2cccc(c2)F

InChi [?]:

InChI=1/C16H14FN3O2/c17-14-8-4-7-13(9-14)16(22)18-11-15(21)20-19-10-12-5-2-1-3-6-12/h1-10H,11H2,(H,18,22)(H,20,21)

InChi Info:

AuxInfo=1/1/N:1,2,6,18,3,5,17,19,21,7,12,4,16,20,10,14,22,13,8,9,11,15/E:(2,3)(5,6)/rA:22nCCCCCCCNNCOCNCOCCCCCCF/rB:s1;d2;s3;d4;d1s5;s4;w7;s8;s9;d10;s10;s12;s13;d14;s14;s16;d17;s18;d19;d16s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₄FN₃O₂
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	8.09523
Area:	511.289
Solvation:	-4.687
Coulombic:	-44.9716

Bond Count [?]

All:	23
Single:	14
Double:	9
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	299.3
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	3.33
LogP (Chemaxon):	2.31

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