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Chemical ID: 6516600
Chemical ID:
6516600
Name [?]:
4-benzoylbenzonitrile
SMILES [?]:
c1ccc(cc1)C(=O)c2ccc(cc2)C#N
InChi [?]:
InChI=1/C14H9NO/c15-10-11-6-8-13(9-7-11)14(16)12-4-2-1-3-5-12/h1-9H
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,11,13,10,14,15,12,4,9,7,16,8/E:(2,3)(4,5)(6,7)(8,9)/rA:16nCCCCCCCOCCCCCCCN/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;d10;s11;d12;d9s13;s12;t15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H9NO |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.89898 |
Area: | 397.04 |
Solvation: | -2.02701 |
Coulombic: | -14.8122 |
Bond Count [?]
All: | 17 |
Single: | 9 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 207.227 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.3 |
LogP (Chemaxon): | 3.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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