ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6437574

Cc1cc(ccc1OCC(=O)NN=Cc2ccc(c(c2)OC)OC(=O)c3ccccc3Cl)Cl

Chemical ID:

6437574

Name [?]:

[4-[[2-(4-chloro-2-methyl-phenoxy)acetyl]aminoiminomethyl]-2-methoxy-phenyl] 2-chlorobenzoate

SMILES [?]:

Cc1cc(ccc1OCC(=O)NN=Cc2ccc(c(c2)OC)OC(=O)c3ccccc3Cl)Cl

InChi [?]:

InChI=1/C24H20Cl2N2O5/c1-15-11-17(25)8-10-20(15)32-14-23(29)28-27-13-16-7-9-21(22(12-16)31-2)33-24(30)18-5-3-4-6-19(18)26/h3-13H,14H2,1-2H3,(H,28,29)

InChi Info:

AuxInfo=1/1/N:1,22,28,29,27,30,16,5,17,6,3,20,14,9,2,15,4,26,31,7,18,19,10,24,33,32,13,12,11,25,21,8,23/rA:33nCCCCCCCOCCONNCCCCCCCOCOCOCCCCCCClCl/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s10;s12;w13;s14;s15;d16;s17;d18;d15s19;s19;s21;s18;s23;d24;s24;s26;d27;s28;d29;d26s30;s31;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₀Cl₂N₂O₅
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	10.7491
Area:	732.326
Solvation:	-7.55906
Coulombic:	-53.9054

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	487.331
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	6.29
LogP (Chemaxon):	5.5

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