Chemical ID: 6720655

c1cc(c[nH+]c1)C=C2CCCC(=Cc3cccnc3)C2=O
Chemical ID:
6720655
Name [?]:
2-(1H-pyridin-3-ylmethylene)-6-(3-pyridylmethylene)cyclohexan-1-one
SMILES [?]:
c1cc(c[nH+]c1)C=C2CCCC(=Cc3cccnc3)C2=O
InChi [?]:
InChI=1/C18H16N2O/c21-18-16(10-14-4-2-8-19-12-14)6-1-7-17(18)11-15-5-3-9-20-13-15/h2-5,8-13H,1,6-7H2/p+1
InChi Info:
AuxInfo=1/1/N:10,1,16,2,15,9,11,6,17,7,13,4,19,3,14,8,12,20,5,18,21/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20)/rA:21nCCCCN+CCCCCCCCCCCCNCCO/rB:s1;d2;s3;d4;d1s5;s3;w7;s8;s9;s10;s11;w12;s13;s14;d15;s16;d17;d14s18;s8s12;d20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H17N2O+
All Atoms:21
Heavy Atoms:21
Chiral Atoms:0
ZAP Information [?]
Total:-25.3526
Area:466.879
Solvation:-37.0246
Coulombic:-2.87421
Bond Count [?]
All:23
Single:14
Double:9
Rotors:2
Chiral:2
Rigid Segments:3
Chemical Properties
Molecular Weight:277.34
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:1.92
LogP (Chemaxon):2.35

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue