ChemDB: Chemical Search
Download
Chemical ID: 6646994
Chemical ID:
6646994
Name [?]:
[2-methoxy-4-(1-naphthylcarbonylaminoiminomethyl)phenyl] 4-methoxybenzoate
SMILES [?]:
COc1ccc(cc1)C(=O)Oc2ccc(cc2OC)C=NNC(=O)c3cccc4c3cccc4
InChi [?]:
InChI=1/C27H22N2O5/c1-32-21-13-11-20(12-14-21)27(31)34-24-15-10-18(16-25(24)33-2)17-28-29-26(30)23-9-5-7-19-6-3-4-8-22(19)23/h3-17H,1-2H3,(H,29,30)
InChi Info:
AuxInfo=1/1/N:1,19,33,32,27,34,28,31,26,14,5,7,4,8,13,16,20,15,29,6,3,30,25,12,17,23,9,21,22,24,10,2,18,11/E:(11,12)(13,14)/rA:34nCOCCCCCCCOOCCCCCCOCCNNCOCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;d13;s14;d15;d12s16;s17;s18;s15;w20;s21;s22;d23;s23;s25;d26;s27;d28;d25s29;s30;d31;s32;s29d33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H22N2O5 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8047 |
Area: | 691.438 |
Solvation: | -6.48125 |
Coulombic: | -56.117 |
Bond Count [?]
All: | 37 |
Single: | 23 |
Double: | 14 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 454.474 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 6.32 |
LogP (Chemaxon): | 4.97 |
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 |
---|