ChemDB: Chemical Search
Download
Chemical ID: 4418098
Chemical ID:
4418098
Name [?]:
methyl 5-(anilinomethyl)furan-2-carboxylate
SMILES [?]:
COC(=O)c1ccc(o1)CNc2ccccc2
InChi [?]:
InChI=1/C13H13NO3/c1-16-13(15)12-8-7-11(17-12)9-14-10-5-3-2-4-6-10/h2-8,14H,9H2,1H3
InChi Info:
AuxInfo=1/0/N:1,15,14,16,13,17,7,6,10,12,8,5,3,11,4,2,9/E:(3,4)(5,6)/rA:17nCOCOCCCCOCNCCCCCC/rB:s1;s2;d3;s3;d5;s6;d7;s5s8;s8;s10;s11;s12;d13;s14;d15;d12s16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H13NO3 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.83318 |
Area: | 435.091 |
Solvation: | -3.0441 |
Coulombic: | -40.8779 |
Bond Count [?]
All: | 18 |
Single: | 12 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 231.247 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.02 |
LogP (Chemaxon): | 1.66 |
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 |
---|