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Chemical ID: 6658213
Chemical ID:
6658213
Name [?]:
4-methoxy-4-phenyl-butanenitrile
SMILES [?]:
COC(CCC#N)c1ccccc1
InChi [?]:
InChI=1/C11H13NO/c1-13-11(8-5-9-12)10-6-3-2-4-7-10/h2-4,6-7,11H,5,8H2,1H3
InChi Info:
AuxInfo=1/0/N:1,11,10,12,5,9,13,4,6,8,3,7,2/E:(3,4)(6,7)/rA:13cCOCCCCNCCCCCC/rB:s1;s2;s3;s4;s5;t6;s3;s8;d9;s10;d11;d8s12;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H13NO |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.79987 |
Area: | 374.452 |
Solvation: | -2.56144 |
Coulombic: | -12.0237 |
Bond Count [?]
All: | 13 |
Single: | 9 |
Double: | 3 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 175.227 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 1.84 |
LogP (Chemaxon): | 2.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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