ChemDB: Chemical Search
Download
Chemical ID: 6720663
Chemical ID:
6720663
Name [?]:
2-(1H-pyridin-3-ylmethylene)-5-(3-pyridylmethylene)cyclopentan-1-one
SMILES [?]:
c1cc(c[nH+]c1)C=C2CCC(=Cc3cccnc3)C2=O
InChi [?]:
InChI=1/C17H14N2O/c20-17-15(9-13-3-1-7-18-11-13)5-6-16(17)10-14-4-2-8-19-12-14/h1-4,7-12H,5-6H2/p+1
InChi Info:
AuxInfo=1/1/N:1,15,2,14,9,10,6,16,7,12,4,18,3,13,8,11,19,5,17,20/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)/rA:20nCCCCN+CCCCCCCCCCCNCCO/rB:s1;d2;s3;d4;d1s5;s3;w7;s8;s9;s10;w11;s12;s13;d14;s15;d16;d13s17;s8s11;d19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H15N2O+ |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -25.7224 |
Area: | 450.077 |
Solvation: | -36.9744 |
Coulombic: | -2.92416 |
Bond Count [?]
All: | 22 |
Single: | 13 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 2 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 263.314 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 1.35 |
LogP (Chemaxon): | 1.95 |
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 |
---|