ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6436950

CCOc1ccccc1OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3ccc4c(c3)OCO4

Chemical ID:

6436950

Name [?]:

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

SMILES [?]:

CCOc1ccccc1OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3ccc4c(c3)OCO4

InChi [?]:

InChI=1/C25H22N2O7/c1-2-30-20-5-3-4-6-21(20)31-15-24(28)27-26-14-17-7-10-19(11-8-17)34-25(29)18-9-12-22-23(13-18)33-16-32-22/h3-14H,2,15-16H2,1H3,(H,27,28)

InChi Info:

AuxInfo=1/1/N:1,2,6,7,5,8,18,22,27,19,21,28,31,16,11,33,17,26,20,4,9,29,30,12,24,15,14,13,25,3,10,34,32,23/E:(7,8)(10,11)/rA:34nCCOCCCCCCOCCONNCCCCCCCOCOCCCCCCOCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;d12;s12;s14;w15;s16;s17;d18;s19;d20;d17s21;s20;s23;d24;s24;s26;d27;s28;d29;d26s30;s30;s32;s29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₂N₂O₇
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	8.06695
Area:	727.01
Solvation:	-10.1083
Coulombic:	-67.7049

Bond Count [?]

All:	37
Single:	25
Double:	12
Rotors:	11
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	462.451
H-Bond Donors:	1
H-Bond Acceptors:	9
XLogP:	5.0
LogP (Chemaxon):	4.02

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