Chemical ID: 6201991

c1cc(cnc1)C=C2CCC(=Cc3cccnc3)C2=O
Chemical ID:
6201991
Name [?]:
2,5-bis(3-pyridylmethylene)cyclopentan-1-one
SMILES [?]:
c1cc(cnc1)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
InChi Info:
AuxInfo=1/0/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:20nCCCCNCCCCCCCCCCCNCCO/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:C17H14N2O
All Atoms:20
Heavy Atoms:20
Chiral Atoms:0
ZAP Information [?]
Total:8.14726
Area:461.951
Solvation:-3.40151
Coulombic:-18.0016
Bond Count [?]
All:22
Single:13
Double:9
Rotors:2
Chiral:2
Rigid Segments:3
Chemical Properties
Molecular Weight:262.306
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:1.35
LogP (Chemaxon):1.95

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