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Chemical ID: 4298948
Chemical ID:
4298948
Name [?]:
1-[4-(2-methoxyphenoxy)butoxy]naphthalene
SMILES [?]:
COc1ccccc1OCCCCOc2cccc3c2cccc3
InChi [?]:
InChI=1/C21H22O3/c1-22-20-12-4-5-13-21(20)24-16-7-6-15-23-19-14-8-10-17-9-2-3-11-18(17)19/h2-5,8-14H,6-7,15-16H2,1H3
InChi Info:
AuxInfo=1/0/N:1,23,22,5,6,12,11,17,24,18,21,4,7,16,13,10,19,20,15,3,8,2,14,9/rA:24nCOCCCCCCOCCCCOCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;s12;s13;s14;s15;d16;s17;d18;d15s19;s20;d21;s22;s19d23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22O3 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.59064 |
Area: | 563.504 |
Solvation: | -5.49697 |
Coulombic: | -25.2395 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 322.398 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.29 |
LogP (Chemaxon): | 4.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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