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Chemical ID: 4143769
Chemical ID:
4143769
Name [?]:
N-benzyl-2-(2,5-dichlorophenoxy)-N-(3-nitrophenyl)-acetamide
SMILES [?]:
c1ccc(cc1)CN(c2cccc(c2)[N+](=O)[O-])C(=O)COc3cc(ccc3Cl)Cl
InChi [?]:
InChI=1/C21H16Cl2N2O4/c22-16-9-10-19(23)20(11-16)29-14-21(26)24(13-15-5-2-1-3-6-15)17-7-4-8-18(12-17)25(27)28/h1-12H,13-14H2
InChi Info:
AuxInfo=1/0/N:1,2,6,11,3,5,10,12,25,26,23,14,7,20,4,24,9,13,27,22,18,29,28,8,15,19,16,17,21/E:(2,3)(5,6)(27,28)/CRV:25.5/rA:29nCCCCCCCNCCCCCCN+OO-COCOCCCCCCClCl/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;d12;d9s13;s13;d15;s15;s8;d18;s18;s20;s21;s22;d23;s24;d25;d22s26;s27;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H16Cl2N2O4 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.08163 |
Area: | 623.42 |
Solvation: | -10.5039 |
Coulombic: | -36.7281 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 431.268 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 5.54 |
LogP (Chemaxon): | 5.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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