ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6646643

COc1ccc(cc1)OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3cccc4c3cccc4

Chemical ID:

6646643

Name [?]:

[4-[[2-(4-methoxyphenoxy)acetyl]aminoiminomethyl]phenyl] naphthalene-1-carboxylate

SMILES [?]:

COc1ccc(cc1)OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3cccc4c3cccc4

InChi [?]:

InChI=1/C27H22N2O5/c1-32-21-13-15-22(16-14-21)33-18-26(30)29-28-17-19-9-11-23(12-10-19)34-27(31)25-8-4-6-20-5-2-3-7-24(20)25/h2-17H,18H2,1H3,(H,29,30)

InChi Info:

AuxInfo=1/1/N:1,33,32,27,34,28,31,26,17,21,18,20,4,8,5,7,15,10,16,29,3,6,19,30,25,11,23,14,13,12,24,2,9,22/E:(9,10)(11,12)(13,14)(15,16)/rA:34nCOCCCCCCOCCONNCCCCCCCOCOCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s11;s13;w14;s15;s16;d17;s18;d19;d16s20;s19;s22;d23;s23;s25;d26;s27;d28;d25s29;s30;d31;s32;s29d33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₂N₂O₅
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	10.423
Area:	716.956
Solvation:	-7.50091
Coulombic:	-54.3039

Bond Count [?]

All:	37
Single:	23
Double:	14
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	454.474
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	6.36
LogP (Chemaxon):	5.0

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