ChemDB: Chemical Search
Download
Chemical ID: 6646683
Chemical ID:
6646683
Name [?]:
[4-[[2-(4-nitrophenoxy)acetyl]aminoiminomethyl]phenyl] naphthalene-1-carboxylate
SMILES [?]:
c1ccc2c(c1)cccc2C(=O)Oc3ccc(cc3)C=NNC(=O)COc4ccc(cc4)[N+](=O)[O-]
InChi [?]:
InChI=1/C26H19N3O6/c30-25(17-34-21-14-10-20(11-15-21)29(32)33)28-27-16-18-8-12-22(13-9-18)35-26(31)24-7-3-5-19-4-1-2-6-23(19)24/h1-16H,17H2,(H,28,30)
InChi Info:
AuxInfo=1/1/N:1,2,8,6,7,3,9,16,18,29,31,15,19,28,32,20,25,17,5,30,27,14,4,10,23,11,21,22,33,24,12,34,35,26,13/E:(8,9)(10,11)(12,13)(14,15)(32,33)/CRV:29.5/rA:35nCCCCCCCCCCCOOCCCCCCCNNCOCOCCCCCCN+OO-/rB:s1;d2;s3;s4;d1s5;d5;s7;d8;d4s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s17;w20;s21;s22;d23;s23;s25;s26;s27;d28;s29;d30;d27s31;s30;d33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H19N3O6 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.81654 |
Area: | 727.691 |
Solvation: | -12.3757 |
Coulombic: | -57.5182 |
Bond Count [?]
All: | 38 |
Single: | 23 |
Double: | 15 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 469.446 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 6.21 |
LogP (Chemaxon): | 5.2 |
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 |
---|