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Chemical ID: 7978270
Chemical ID:
7978270
Name [?]:
2-[2-(2,3-dimethylphenoxy)ethoxy]-3-methoxy-benzaldehyde oxime
SMILES [?]:
Cc1cccc(c1C)OCCOc2c(cccc2OC)\C=N\O
InChi [?]:
InChI=1/C18H21NO4/c1-13-6-4-8-16(14(13)2)22-10-11-23-18-15(12-19-20)7-5-9-17(18)21-3/h4-9,12,20H,10-11H2,1-3H3/b19-12+
InChi Info:
AuxInfo=1/0/N:1,8,20,4,16,3,15,5,17,10,11,21,2,7,14,6,18,13,22,23,19,9,12/rA:23nCCCCCCCCOCCOCCCCCCOCCNO/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s9;s10;s11;s12;s13;d14;s15;d16;d13s17;s18;s19;s14;d21;s22;/rC:-.0184,1.5028,.0103;.0021,-.0041,.002;.0057,-.6883,-1.1997;.0244,-2.0706,-1.2107;.0391,-2.7719,-.0203;.0355,-2.0879,1.1864;.0229,-.7004,1.1947;.0194,.0459,2.5039;.05,-2.7755,2.3585;.0669,-4.1643,2.0225;.0838,-4.999,3.3047;-1.1368,-4.798,4.0201;-1.0641,-5.5601,5.1425;-1.5232,-6.8823,5.1256;-1.4433,-7.6572,6.2854;-.9142,-7.1186,7.4391;-.4603,-5.811,7.4558;-.5283,-5.0322,6.3116;-.08,-3.7484,6.3351;.394,-3.5007,7.6602;-2.0889,-7.4546,3.8896;-2.1618,-6.734,2.8173;-2.7049,-7.2835,1.6306;
Chemical Details
Atom Count
Formula: | C18H21NO4 |
All Atoms: | 44 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.00344 |
Area: | 525.416 |
Solvation: | -7.13197 |
Coulombic: | -34.3717 |
Bond Count [?]
All: | 45 |
Single: | 38 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 315.364 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.78 |
LogP (Chemaxon): | 3.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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