ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6525634

Chemical ID:

6525634

Name [?]:

N-(2-fluoro-5-nitro-phenyl)heptanamide

SMILES [?]:

CCCCCCC(=O)Nc1cc(ccc1F)[N+](=O)[O-]

InChi [?]:

InChI=1/C13H17FN2O3/c1-2-3-4-5-6-13(17)15-12-9-10(16(18)19)7-8-11(12)14/h7-9H,2-6H2,1H3,(H,15,17)

InChi Info:

AuxInfo=1/1/N:1,2,3,4,5,6,13,14,11,12,15,10,7,16,9,17,8,18,19/E:(18,19)/CRV:16.5/rA:19nCCCCCCCONCCCCCCFN+OO-/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s10;d11;s12;d13;d10s14;s15;s12;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₇FN₂O₃
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	4.32778
Area:	477.802
Solvation:	-7.61727
Coulombic:	-35.2994

Bond Count [?]

All:	19
Single:	14
Double:	5
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	268.284
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	3.74
LogP (Chemaxon):	3.03

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