ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 3896340

Chemical ID:

3896340

Name [?]:

2-azepan-1-ylpyridine-3-carboxylic acid

SMILES [?]:

c1cc(c(nc1)N2CCCCCC2)C(=O)O

InChi [?]:

InChI=1/C12H16N2O2/c15-12(16)10-6-5-7-13-11(10)14-8-3-1-2-4-9-14/h5-7H,1-4,8-9H2,(H,15,16)

InChi Info:

AuxInfo=1/1/N:10,11,9,12,1,2,6,8,13,3,4,14,5,7,15,16/E:(1,2)(3,4)(8,9)(15,16)/rA:16nCCCCNCNCCCCCCCOO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;s7s12;s3;d14;s14;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₆N₂O₂
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	7.20858
Area:	379.685
Solvation:	-2.28355
Coulombic:	-39.2435

Bond Count [?]

All:	17
Single:	13
Double:	4
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	220.268
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	2.54
LogP (Chemaxon):	0.35

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