ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5857909

Cc1ccc(c(c1)C)OCC(=O)NN=Cc2ccc(c(c2)OC)OC(=O)c3ccc4c(c3)OCO4

Chemical ID:

5857909

Name [?]:

[4-[[2-(2,4-dimethylphenoxy)acetyl]aminoiminomethyl]-2-methoxy-phenyl] benzo[1,3]dioxole-5-carboxylate

SMILES [?]:

Cc1ccc(c(c1)C)OCC(=O)NN=Cc2ccc(c(c2)OC)OC(=O)c3ccc4c(c3)OCO4

InChi [?]:

InChI=1/C26H24N2O7/c1-16-4-7-20(17(2)10-16)32-14-25(29)28-27-13-18-5-8-22(23(11-18)31-3)35-26(30)19-6-9-21-24(12-19)34-15-33-21/h4-13H,14-15H2,1-3H3,(H,28,29)

InChi Info:

AuxInfo=1/1/N:1,8,23,3,17,28,4,18,29,7,21,32,15,10,34,2,6,16,27,5,30,19,20,31,11,25,14,13,12,26,22,9,35,33,24/rA:35nCCCCCCCCOCCONNCCCCCCCOCOCOCCCCCCOCO/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;s10;d11;s11;s13;w14;s15;s16;d17;s18;d19;d16s20;s20;s22;s19;s24;d25;s25;s27;d28;s29;d30;d27s31;s31;s33;s30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₄N₂O₇
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	9.49264
Area:	738.931
Solvation:	-8.98063
Coulombic:	-68.3471

Bond Count [?]

All:	38
Single:	26
Double:	12
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	476.478
H-Bond Donors:	1
H-Bond Acceptors:	9
XLogP:	5.24
LogP (Chemaxon):	4.61

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