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Chemical ID: 6201991
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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