ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6435786

Chemical ID:

6435786

Name [?]:

methyl 2-[3-(3,4-dichlorophenyl)-3-oxo-prop-1-enyl]aminoacetate

SMILES [?]:

COC(=O)CNC=CC(=O)c1ccc(c(c1)Cl)Cl

InChi [?]:

InChI=1/C12H11Cl2NO3/c1-18-12(17)7-15-5-4-11(16)8-2-3-9(13)10(14)6-8/h2-6,15H,7H2,1H3

InChi Info:

AuxInfo=1/0/N:1,12,13,8,7,16,5,11,14,15,9,3,18,17,6,10,4,2/rA:18nCOCOCNCCCOCCCCCCClCl/rB:s1;s2;d3;s3;s5;s6;w7;s8;d9;s9;s11;d12;s13;d14;d11s15;s15;s14;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₁Cl₂NO₃
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	8.17896
Area:	481.719
Solvation:	-3.86403
Coulombic:	-39.0988

Bond Count [?]

All:	18
Single:	12
Double:	6
Rotors:	6
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	288.126
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	2.81
LogP (Chemaxon):	2.32

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