ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6728191

Chemical ID:

6728191

Name [?]:

4-[(4-methoxyphenyl)methylammoniomethyl]cyclohexane-1-carboxylate

SMILES [?]:

COc1ccc(cc1)C[NH2+]CC2CCC(CC2)C(=O)[O-]

InChi [?]:

InChI=1/C16H23NO3/c1-20-15-8-4-13(5-9-15)11-17-10-12-2-6-14(7-3-12)16(18)19/h4-5,8-9,12,14,17H,2-3,6-7,10-11H2,1H3,(H,18,19)

InChi Info:

AuxInfo=1/1/N:1,13,17,5,7,14,16,4,8,11,9,12,6,15,3,18,10,19,20,2/E:(2,3)(4,5)(6,7)(8,9)(18,19)/rA:20nCOCCCCCCCN+CCCCCCCCOO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;s13;s14;s15;s12s16;s15;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₂₃NO₃
All Atoms:	43
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	-44.0163
Area:	496.657
Solvation:	-56.4327
Coulombic:	7.49329

Bond Count [?]

All:	21
Single:	17
Double:	4
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	277.359
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	1.83
LogP (Chemaxon):	-0.54

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