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Chemical ID: 4117478
Chemical ID:
4117478
Name [?]:
3-(4-methoxyphenyl)propanenitrile
SMILES [?]:
COc1ccc(cc1)CCC#N
InChi [?]:
InChI=1/C10H11NO/c1-12-10-6-4-9(5-7-10)3-2-8-11/h4-7H,2-3H2,1H3
InChi Info:
AuxInfo=1/0/N:1,10,9,5,7,4,8,11,6,3,12,2/E:(4,5)(6,7)/rA:12nCOCCCCCCCCCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;t11;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H11NO |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.03912 |
Area: | 351.451 |
Solvation: | -2.74716 |
Coulombic: | -10.204 |
Bond Count [?]
All: | 12 |
Single: | 8 |
Double: | 3 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 161.2 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 1.64 |
LogP (Chemaxon): | 2.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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