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Chemical ID: 4701412
Chemical ID:
4701412
Name [?]:
3-phenyl-1-(2-pyridyl)prop-2-en-1-one
SMILES [?]:
c1ccc(cc1)C=CC(=O)c2ccccn2
InChi [?]:
InChI=1/C14H11NO/c16-14(13-8-4-5-11-15-13)10-9-12-6-2-1-3-7-12/h1-11H
InChi Info:
AuxInfo=1/0/N:1,2,6,13,14,3,5,12,7,8,15,4,11,9,16,10/E:(2,3)(6,7)/rA:16nCCCCCCCCCOCCCCCN/rB:s1;d2;s3;d4;d1s5;s4;w7;s8;d9;s9;s11;d12;s13;d14;d11s15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H11NO |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.73199 |
Area: | 388.072 |
Solvation: | -1.96982 |
Coulombic: | -16.6403 |
Bond Count [?]
All: | 17 |
Single: | 9 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 209.243 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 2.68 |
LogP (Chemaxon): | 3.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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