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Chemical ID: 4733522
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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