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Chemical ID: 6420143
Chemical ID:
6420143
Name [?]:
4-pyridyl-[3-(4-pyridylmethylene)inden-1-yl]-methanol
SMILES [?]:
c1ccc2c(c1)C(=CC2=Cc3ccncc3)C(c4ccncc4)O
InChi [?]:
InChI=1/C21H16N2O/c24-21(16-7-11-23-12-8-16)20-14-17(13-15-5-9-22-10-6-15)18-3-1-2-4-19(18)20/h1-14,21,24H
InChi Info:
AuxInfo=1/0/N:2,1,3,6,12,16,19,23,13,15,20,22,10,8,11,18,9,4,5,7,17,14,21,24/E:(5,6)(7,8)(9,10)(11,12)/rA:24cCCCCCCCCCCCCCNCCCCCCNCCO/rB:s1;d2;s3;d4;d1s5;s5;d7;s4s8;w9;s10;s11;d12;s13;d14;d11s15;s7;s17;s18;d19;s20;d21;d18s22;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H16N2O |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.89917 |
Area: | 503.175 |
Solvation: | -3.6802 |
Coulombic: | -28.3326 |
Bond Count [?]
All: | 27 |
Single: | 16 |
Double: | 11 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 312.365 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 2.94 |
LogP (Chemaxon): | 2.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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