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Chemical ID: 4961505
Chemical ID:
4961505
Name [?]:
benzyl 4-methoxybenzoate
SMILES [?]:
COc1ccc(cc1)C(=O)OCc2ccccc2
InChi [?]:
InChI=1/C15H14O3/c1-17-14-9-7-13(8-10-14)15(16)18-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,16,15,17,14,18,5,7,4,8,12,13,6,3,9,10,2,11/E:(3,4)(5,6)(7,8)(9,10)/rA:18nCOCCCCCCCOOCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H14O3 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.222 |
Area: | 448.06 |
Solvation: | -2.9795 |
Coulombic: | -29.6267 |
Bond Count [?]
All: | 19 |
Single: | 12 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 242.27 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.58 |
LogP (Chemaxon): | 3.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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