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Chemical ID: 4156167
Chemical ID:
4156167
Name [?]:
N-(2-methoxy-5-nitro-phenyl)-4-(3-methylphenoxy)-butanamide
SMILES [?]:
Cc1cccc(c1)OCCCC(=O)Nc2cc(ccc2OC)[N+](=O)[O-]
InChi [?]:
InChI=1/C18H20N2O5/c1-13-5-3-6-15(11-13)25-10-4-7-18(21)19-16-12-14(20(22)23)8-9-17(16)24-2/h3,5-6,8-9,11-12H,4,7,10H2,1-2H3,(H,19,21)
InChi Info:
AuxInfo=1/1/N:1,22,4,10,3,5,11,18,19,9,7,16,2,17,6,15,20,12,14,23,13,24,25,21,8/E:(22,23)/CRV:20.5/rA:25nCCCCCCCOCCCCONCCCCCCOCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;s10;s11;d12;s12;s14;s15;d16;s17;d18;d15s19;s20;s21;s17;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H20N2O5 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.84823 |
Area: | 580.022 |
Solvation: | -9.65231 |
Coulombic: | -45.9524 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 344.362 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 3.31 |
LogP (Chemaxon): | 3.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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