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Chemical ID: 3969991
Chemical ID:
3969991
Name [?]:
phenyl-(4-pyridyl)methanone
SMILES [?]:
c1ccc(cc1)C(=O)c2ccncc2
InChi [?]:
InChI=1/C12H9NO/c14-12(10-4-2-1-3-5-10)11-6-8-13-9-7-11/h1-9H
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,10,14,11,13,4,9,7,12,8/E:(2,3)(4,5)(6,7)(8,9)/rA:14nCCCCCCCOCCCNCC/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;d10;s11;d12;d9s13;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H9NO |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.62466 |
Area: | 350.732 |
Solvation: | -2.14363 |
Coulombic: | -14.7942 |
Bond Count [?]
All: | 15 |
Single: | 8 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 183.206 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 2.32 |
LogP (Chemaxon): | 1.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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