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Chemical ID: 4201876
Chemical ID:
4201876
Name [?]:
1-[2-(4-methoxyphenoxy)ethoxy]-4-methyl-2-nitro-benzene
SMILES [?]:
Cc1ccc(c(c1)[N+](=O)[O-])OCCOc2ccc(cc2)OC
InChi [?]:
InChI=1/C16H17NO5/c1-12-3-8-16(15(11-12)17(18)19)22-10-9-21-14-6-4-13(20-2)5-7-14/h3-8,11H,9-10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,22,3,17,19,16,20,4,13,12,7,2,18,15,6,5,8,9,10,21,14,11/E:(4,5)(6,7)(18,19)/CRV:17.5/rA:22nCCCCCCCN+OO-OCCOCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;s5;s11;s12;s13;s14;s15;d16;s17;d18;d15s19;s18;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H17NO5 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 0.287539 |
Area: | 511.968 |
Solvation: | -12.5117 |
Coulombic: | -31.9905 |
Bond Count [?]
All: | 23 |
Single: | 16 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 303.31 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.52 |
LogP (Chemaxon): | 3.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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