ChemDB: Chemical Search
Download
Chemical ID: 4136703
Chemical ID:
4136703
Name [?]:
[4-[[2-(1-naphthyloxy)acetyl]aminoiminomethyl]phenyl] 2-bromobenzoate
SMILES [?]:
c1ccc2c(c1)cccc2OCC(=O)NN=Cc3ccc(cc3)OC(=O)c4ccccc4Br
InChi [?]:
InChI=1/C26H19BrN2O4/c27-23-10-4-3-9-22(23)26(31)33-20-14-12-18(13-15-20)16-28-29-25(30)17-32-24-11-5-7-19-6-1-2-8-21(19)24/h1-16H,17H2,(H,29,30)
InChi Info:
AuxInfo=1/1/N:1,2,29,30,8,6,7,3,28,31,9,19,23,20,22,17,12,18,5,21,4,27,32,10,13,25,33,16,15,14,26,11,24/E:(12,13)(14,15)/rA:33nCCCCCCCCCCOCCONNCCCCCCCOCOCCCCCCBr/rB:s1;d2;s3;s4;d1s5;d5;s7;d8;d4s9;s10;s11;s12;d13;s13;s15;w16;s17;s18;d19;s20;d21;d18s22;s21;s24;d25;s25;s27;d28;s29;d30;d27s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H19BrN2O4 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.1235 |
Area: | 701.128 |
Solvation: | -6.40471 |
Coulombic: | -47.8331 |
Bond Count [?]
All: | 36 |
Single: | 22 |
Double: | 14 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 503.344 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 7.24 |
LogP (Chemaxon): | 6.04 |
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 |
---|