Chemical ID: 4733522

COC(=O)c1ccccc1OCCCCC#N
Chemical ID:
4733522
Name [?]:
methyl 2-(4-cyanobutoxy)benzoate
SMILES [?]:
COC(=O)c1ccccc1OCCCCC#N
InChi [?]:
InChI=1/C13H15NO3/c1-16-13(15)11-7-3-4-8-12(11)17-10-6-2-5-9-14/h3-4,7-8H,2,5-6,10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,14,7,8,15,13,6,9,16,12,5,10,3,17,4,2,11/rA:17nCOCOCCCCCCOCCCCCN/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s10;s11;s12;s13;s14;s15;t16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H15NO3
All Atoms:17
Heavy Atoms:17
Chiral Atoms:0
ZAP Information [?]
Total:7.36322
Area:454.526
Solvation:-3.99992
Coulombic:-29.3526
Bond Count [?]
All:17
Single:12
Double:4
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:233.263
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:2.24
LogP (Chemaxon):2.05

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Descriptor Annotations

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