ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7106432

Chemical ID:

7106432

Name [?]:

2-[2-chloro-6-methoxy-4-(3-methylaminopropylaminomethyl)phenoxy]acetamide

SMILES [?]:

CNCCCNCc1cc(c(c(c1)Cl)OCC(=O)N)OC

InChi [?]:

InChI=1/C14H22ClN3O3/c1-17-4-3-5-18-8-10-6-11(15)14(12(7-10)20-2)21-9-13(16)19/h6-7,17-18H,3-5,8-9H2,1-2H3,(H2,16,19)

InChi Info:

AuxInfo=1/1/N:1,21,4,3,5,13,9,7,16,8,12,10,17,11,14,19,2,6,18,20,15/rA:21nCNCCCNCCCCCCCClOCCONOC/rB:s1;s2;s3;s4;s5;s6;s7;s8;d9;s10;d11;d8s12;s12;s11;s15;s16;d17;s17;s10;s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₂₂ClN₃O₃
All Atoms:	43
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	7.60457
Area:	553.515
Solvation:	-6.2333
Coulombic:	-56.96

Bond Count [?]

All:	21
Single:	17
Double:	4
Rotors:	10
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	315.796
H-Bond Donors:	4
H-Bond Acceptors:	6
XLogP:	0.34
LogP (Chemaxon):	-0.07

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