ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6726090

Chemical ID:

6726090

Name [?]:

[1-[(2,4-dimethoxyphenyl)methyl]-3,4,5,6-tetrahydro-2H-pyridin-2-yl]methanol

SMILES [?]:

COc1ccc(c(c1)OC)C[NH+]2CCCCC2CO

InChi [?]:

InChI=1/C15H23NO3/c1-18-14-7-6-12(15(9-14)19-2)10-16-8-4-3-5-13(16)11-17/h6-7,9,13,17H,3-5,8,10-11H2,1-2H3/p+1

InChi Info:

AuxInfo=1/1/N:1,10,15,14,16,5,4,13,8,11,18,6,17,3,7,12,19,2,9/rA:19cCOCCCCCCOCCN+CCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;s11;s12;s13;s14;s15;s12s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₂₄NO₃₊
All Atoms:	43
Heavy Atoms:	19
Chiral Atoms:	2

ZAP Information [?]

Total:	-17.8284
Area:	445.175
Solvation:	-28.9577
Coulombic:	-5.35237

Bond Count [?]

All:	20
Single:	17
Double:	3
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	266.356
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	1.8
LogP (Chemaxon):	1.78

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