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Chemical ID: 5574976
Chemical ID:
5574976
Name [?]:
5-(p-tolylmethoxy)benzo[1,3]dioxole
SMILES [?]:
Cc1ccc(cc1)COc2ccc3c(c2)OCO3
InChi [?]:
InChI=1/C15H14O3/c1-11-2-4-12(5-3-11)9-16-13-6-7-14-15(8-13)18-10-17-14/h2-8H,9-10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,3,7,4,6,11,12,15,8,17,2,5,10,13,14,9,18,16/E:(2,3)(4,5)/rA:18nCCCCCCCCOCCCCCCOCO/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;d11;s12;d13;d10s14;s14;s16;s13s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H14O3 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.13751 |
Area: | 432.799 |
Solvation: | -3.68247 |
Coulombic: | -25.0758 |
Bond Count [?]
All: | 20 |
Single: | 14 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 242.27 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.84 |
LogP (Chemaxon): | 3.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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