ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4506359

Chemical ID:

4506359

Name [?]:

2-(2-pyridylmethyl)-3,4-dihydro-1H-isoquinoline

SMILES [?]:

c1ccc2c(c1)CCN(C2)Cc3ccccn3

InChi [?]:

InChI=1/C15H16N2/c1-2-6-14-11-17(10-8-13(14)5-1)12-15-7-3-4-9-16-15/h1-7,9H,8,10-12H2

InChi Info:

AuxInfo=1/0/N:1,2,14,15,6,3,13,7,16,8,10,11,5,4,12,17,9/rA:17cCCCCCCCCNCCCCCCCN/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s4s9;s9;s11;s12;d13;s14;d15;d12s16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₆N₂
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	1

ZAP Information [?]

Total:	8.20802
Area:	407.522
Solvation:	-1.98004
Coulombic:	-11.3131

Bond Count [?]

All:	19
Single:	13
Double:	6
Rotors:	2
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	224.301
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	2.17
LogP (Chemaxon):	2.53

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