ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5844461

COc1cc(cc(c1OC)OC)C(=O)Oc2cccc(c2)C=NNC(=O)Cc3ccccc3

Chemical ID:

5844461

Name [?]:

[3-[(2-phenylacetyl)aminoiminomethyl]phenyl] 3,4,5-trimethoxybenzoate

SMILES [?]:

COc1cc(cc(c1OC)OC)C(=O)Oc2cccc(c2)C=NNC(=O)Cc3ccccc3

InChi [?]:

InChI=1/C25H24N2O6/c1-30-21-14-19(15-22(31-2)24(21)32-3)25(29)33-20-11-7-10-18(12-20)16-26-27-23(28)13-17-8-5-4-6-9-17/h4-12,14-16H,13H2,1-3H3,(H,27,28)

InChi Info:

AuxInfo=1/1/N:1,12,10,31,30,32,18,29,33,19,17,21,27,4,6,22,28,20,5,16,3,7,25,8,13,23,24,26,14,2,11,9,15/E:(1,2)(5,6)(8,9)(14,15)(21,22)(30,31)/rA:33nCOCCCCCCOCOCCOOCCCCCCCNNCOCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s5;d13;s13;s15;s16;d17;s18;d19;d16s20;s20;w22;s23;s24;d25;s25;s27;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₄N₂O₆
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	8.69538
Area:	710.779
Solvation:	-9.07409
Coulombic:	-58.8951

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	11
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	448.468
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	4.65
LogP (Chemaxon):	3.83

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