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Chemical ID: 5581273
Chemical ID:
5581273
Name [?]:
1,3,5-trimethoxybenzene
SMILES [?]:
COc1cc(cc(c1)OC)OC
InChi [?]:
InChI=1/C9H12O3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4-6H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,10,12,8,4,6,3,7,5,2,9,11/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/rA:12nCOCCCCCCOCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s5;s11;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H12O3 |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.4967 |
Area: | 332.327 |
Solvation: | -3.81147 |
Coulombic: | -21.5181 |
Bond Count [?]
All: | 12 |
Single: | 9 |
Double: | 3 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 168.19 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 1.77 |
LogP (Chemaxon): | 1.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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