ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4994013

c1ccc2c(c1)cccc2OCC(=O)NN=Cc3cc(ccc3OC(=O)C=Cc4ccco4)Br

Chemical ID:

4994013

Name [?]:

[4-bromo-2-[[2-(1-naphthyloxy)acetyl]aminoiminomethyl]phenyl] 3-(2-furyl)prop-2-enoate

SMILES [?]:

c1ccc2c(c1)cccc2OCC(=O)NN=Cc3cc(ccc3OC(=O)C=Cc4ccco4)Br

InChi [?]:

InChI=1/C26H19BrN2O5/c27-20-10-12-23(34-26(31)13-11-21-7-4-14-32-21)19(15-20)16-28-29-25(30)17-33-24-9-3-6-18-5-1-2-8-22(18)24/h1-16H,17H2,(H,29,30)

InChi Info:

AuxInfo=1/1/N:1,2,8,31,6,7,30,3,9,21,28,22,27,32,19,17,12,5,18,20,29,4,23,10,13,25,34,16,15,14,26,33,11,24/rA:34nCCCCCCCCCCOCCONNCCCCCCCOCOCCCCCCOBr/rB:s1;d2;s3;s4;d1s5;d5;s7;d8;d4s9;s10;s11;s12;d13;s13;s15;w16;s17;s18;d19;s20;d21;d18s22;s23;s24;d25;s25;w27;s28;d29;s30;d31;s29s32;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₁₉BrN₂O₅
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	9.86918
Area:	699.859
Solvation:	-7.62729
Coulombic:	-51.5179

Bond Count [?]

All:	37
Single:	23
Double:	14
Rotors:	10
Chiral:	2
Rigid Segments:	8

Chemical Properties

Molecular Weight:	519.344
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	6.21
LogP (Chemaxon):	5.58

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