ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7451752

Chemical ID:

7451752

Name [?]:

3-(ethylaminomethyl)-6-methoxy-1H-quinolin-2-one

SMILES [?]:

CCNCc1cc2cc(ccc2[nH]c1=O)OC

InChi [?]:

InChI=1/C13H16N2O2/c1-3-14-8-10-6-9-7-11(17-2)4-5-12(9)15-13(10)16/h4-7,14H,3,8H2,1-2H3,(H,15,16)

InChi Info:

AuxInfo=1/1/N:1,17,2,10,11,6,8,4,7,5,9,12,14,3,13,15,16/rA:17nCCNCCCCCCCCCNCOOC/rB:s1;s2;s3;s4;d5;s6;s7;d8;s9;d10;d7s11;s12;s5s13;d14;s9;s16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₆N₂O₂
All Atoms:	33
Heavy Atoms:	17
Chiral Atoms:	None

ZAP Information [?]

Total:	7.41264
Area:	423.436
Solvation:	-3.17326
Coulombic:	-37.0155

Bond Count [?]

All:	18
Single:	13
Double:	5
Rotors:	4
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	1.01
LogP (Chemaxon):	None

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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