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Chemical ID: 6628694
Chemical ID:
6628694
Name [?]:
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-phenyl]methyleneamino]-2-(2-nitrophenoxy)-acetamide
SMILES [?]:
COc1cc(ccc1OCc2ccc(cc2)Cl)C=NNC(=O)COc3ccccc3[N+](=O)[O-]
InChi [?]:
InChI=1/C23H20ClN3O6/c1-31-22-12-17(8-11-21(22)32-14-16-6-9-18(24)10-7-16)13-25-26-23(28)15-33-20-5-3-2-4-19(20)27(29)30/h2-13H,14-15H2,1H3,(H,26,28)
InChi Info:
AuxInfo=1/1/N:1,28,27,29,26,12,16,6,13,15,7,4,18,10,23,11,5,14,30,25,8,3,21,17,19,20,31,22,32,33,2,9,24/E:(6,7)(9,10)(29,30)/CRV:27.5/rA:33nCOCCCCCCOCCCCCCCClCNNCOCOCCCCCCN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s14;s5;w18;s19;s20;d21;s21;s23;s24;s25;d26;s27;d28;d25s29;s30;d31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H20ClN3O6 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 0.591787 |
Area: | 727.561 |
Solvation: | -17.5972 |
Coulombic: | -49.1894 |
Bond Count [?]
All: | 35 |
Single: | 23 |
Double: | 12 |
Rotors: | 11 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 469.874 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 5.34 |
LogP (Chemaxon): | 4.76 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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