ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6644328

c1ccc(cc1)COc2ccc(cc2)OCC(=O)NN=Cc3ccc(cc3)OC(=O)c4ccccc4

Chemical ID:

6644328

Name [?]:

[4-[[2-(4-benzyloxyphenoxy)acetyl]aminoiminomethyl]phenyl] benzoate

SMILES [?]:

c1ccc(cc1)COc2ccc(cc2)OCC(=O)NN=Cc3ccc(cc3)OC(=O)c4ccccc4

InChi [?]:

InChI=1/C29H24N2O5/c32-28(21-35-26-17-15-25(16-18-26)34-20-23-7-3-1-4-8-23)31-30-19-22-11-13-27(14-12-22)36-29(33)24-9-5-2-6-10-24/h1-19H,20-21H2,(H,31,32)

InChi Info:

AuxInfo=1/1/N:1,34,2,6,33,35,3,5,32,36,23,27,24,26,10,14,11,13,21,7,16,22,4,31,9,12,25,17,29,20,19,18,30,8,15,28/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:36nCCCCCCCOCCCCCCOCCONNCCCCCCCOCOCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;d12;d9s13;s12;s15;s16;d17;s17;s19;w20;s21;s22;d23;s24;d25;d22s26;s25;s28;d29;s29;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₂₄N₂O₅
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	11.6652
Area:	776.674
Solvation:	-7.75163
Coulombic:	-55.5242

Bond Count [?]

All:	39
Single:	24
Double:	15
Rotors:	12
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	480.511
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	6.8
LogP (Chemaxon):	5.77

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