ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4788021

Chemical ID:

4788021

Name [?]:

4-(2-quinolylmethoxy)aniline

SMILES [?]:

c1ccc2c(c1)ccc(n2)COc3ccc(cc3)N

InChi [?]:

InChI=1/C16H14N2O/c17-13-6-9-15(10-7-13)19-11-14-8-5-12-3-1-2-4-16(12)18-14/h1-10H,11,17H2

InChi Info:

AuxInfo=1/0/N:1,2,6,3,7,15,17,8,14,18,11,5,16,9,13,4,19,10,12/E:(6,7)(9,10)/rA:19nCCCCCCCCCNCOCCCCCCN/rB:s1;d2;s3;s4;d1s5;d5;s7;d8;d4s9;s9;s11;s12;s13;d14;s15;d16;d13s17;s16;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₄N₂O
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	8.84804
Area:	446.496
Solvation:	-2.31436
Coulombic:	-31.8039

Bond Count [?]

All:	21
Single:	13
Double:	8
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	250.295
H-Bond Donors:	2
H-Bond Acceptors:	2
XLogP:	3.02
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