ChemDB: Chemical Search
Download
Chemical ID: 6800188
Chemical ID:
6800188
Name [?]:
1-benzooxazol-2-ylpiperidine-4-carboxylate
SMILES [?]:
c1ccc2c(c1)nc(o2)N3CCC(CC3)C(=O)[O-]
InChi [?]:
InChI=1/C13H14N2O3/c16-12(17)9-5-7-15(8-6-9)13-14-10-3-1-2-4-11(10)18-13/h1-4,9H,5-8H2,(H,16,17)/p-1
InChi Info:
AuxInfo=1/1/N:1,2,6,3,12,14,11,15,13,5,4,16,8,7,10,17,18,9/E:(5,6)(7,8)(16,17)/rA:18nCCCCCCNCONCCCCCCOO-/rB:s1;d2;s3;d4;d1s5;s5;d7;s4s8;s8;s10;s11;s12;s13;s10s14;s13;d16;s16;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H13N2O3- |
All Atoms: | 31 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -33.9892 |
Area: | 415.581 |
Solvation: | -44.3787 |
Coulombic: | -20.828 |
Bond Count [?]
All: | 20 |
Single: | 15 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 245.254 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 1.34 |
LogP (Chemaxon): | 2.95 |
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 |
---|