ChemDB: Chemical Search
Download
Chemical ID: 6450923
Chemical ID:
6450923
Name [?]:
3-(4-oxo-2-oxa-5-azabicyclo[4.4.0]deca-7,9,11-trien-5-yl)propanenitrile
SMILES [?]:
c1ccc2c(c1)N(C(=O)CO2)CCC#N
InChi [?]:
InChI=1/C11H10N2O2/c12-6-3-7-13-9-4-1-2-5-10(9)15-8-11(13)14/h1-2,4-5H,3,7-8H2
InChi Info:
AuxInfo=1/0/N:1,2,13,6,3,14,12,10,5,4,8,15,7,9,11/rA:15nCCCCCCNCOCOCCCN/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s4s10;s7;s12;s13;t14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H10N2O2 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.48637 |
Area: | 376.9 |
Solvation: | -2.93613 |
Coulombic: | -27.2373 |
Bond Count [?]
All: | 16 |
Single: | 11 |
Double: | 4 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 202.209 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 0.45 |
LogP (Chemaxon): | 0.66 |
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 |
---|