Chemical ID: 6658213

COC(CCC#N)c1ccccc1
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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