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Chemical ID: 5042854
Chemical ID:
5042854
Name [?]:
4-methoxy-4-(p-tolyl)butanenitrile
SMILES [?]:
Cc1ccc(cc1)C(CCC#N)OC
InChi [?]:
InChI=1/C12H15NO/c1-10-5-7-11(8-6-10)12(14-2)4-3-9-13/h5-8,12H,3-4H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,14,10,9,3,7,4,6,11,2,5,8,12,13/E:(5,6)(7,8)/rA:14cCCCCCCCCCCCNOC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;t11;s8;s13;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H15NO |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.35607 |
Area: | 396.536 |
Solvation: | -2.55733 |
Coulombic: | -11.7758 |
Bond Count [?]
All: | 14 |
Single: | 10 |
Double: | 3 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 189.254 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.28 |
LogP (Chemaxon): | 2.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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