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Chemical ID: 5121011
Chemical ID:
5121011
Name [?]:
2-phenyl-2-(3-pyridyl)acetonitrile
SMILES [?]:
c1ccc(cc1)C(C#N)c2cccnc2
InChi [?]:
InChI=1/C13H10N2/c14-9-13(11-5-2-1-3-6-11)12-7-4-8-15-10-12/h1-8,10,13H
InChi Info:
AuxInfo=1/0/N:1,2,6,12,3,5,11,13,8,15,4,10,7,9,14/E:(2,3)(5,6)/rA:15cCCCCCCCCNCCCCNC/rB:s1;d2;s3;d4;d1s5;s4;s7;t8;s7;s10;d11;s12;d13;d10s14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H10N2 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.26512 |
Area: | 378.664 |
Solvation: | -2.20148 |
Coulombic: | -9.17631 |
Bond Count [?]
All: | 16 |
Single: | 9 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 194.232 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 1.98 |
LogP (Chemaxon): | 2.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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