ChemDB: Chemical Search
Download
Chemical ID: 4994013
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 |
---|