ChemDB: Chemical Search
Download
Chemical ID: 6647397
Chemical ID:
6647397
Name [?]:
[4-[2-(2-naphthyloxy)propanoylaminoiminomethyl]phenyl] naphthalene-1-carboxylate
SMILES [?]:
CC(C(=O)NN=Cc1ccc(cc1)OC(=O)c2cccc3c2cccc3)Oc4ccc5ccccc5c4
InChi [?]:
InChI=1/C31H24N2O4/c1-21(36-27-18-15-23-7-2-3-9-25(23)19-27)30(34)33-32-20-22-13-16-26(17-14-22)37-31(35)29-12-6-10-24-8-4-5-11-28(24)29/h2-21H,1H3,(H,33,34)
InChi Info:
AuxInfo=1/1/N:1,33,34,25,24,19,32,26,35,20,23,18,9,13,30,10,12,29,37,7,2,8,31,21,36,11,28,22,17,3,15,6,5,4,16,27,14/E:(13,14)(16,17)/rA:37cCCCONNCCCCCCCOCOCCCCCCCCCCOCCCCCCCCCC/rB:s1;s2;d3;s3;s5;w6;s7;s8;d9;s10;d11;d8s12;s11;s14;d15;s15;s17;d18;s19;d20;d17s21;s22;d23;s24;s21d25;s2;s27;s28;d29;s30;s31;d32;s33;d34;d31s35;d28s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H24N2O4 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.9062 |
Area: | 755.355 |
Solvation: | -5.97772 |
Coulombic: | -50.0724 |
Bond Count [?]
All: | 41 |
Single: | 25 |
Double: | 16 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 488.533 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 8.24 |
LogP (Chemaxon): | 6.79 |
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 |
---|