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Chemical ID: 4407618
Chemical ID:
4407618
Name [?]:
N-(4-bromo-3-methyl-phenyl)-2-(4-nitrophenoxy)-acetamide
SMILES [?]:
Cc1cc(ccc1Br)NC(=O)COc2ccc(cc2)[N+](=O)[O-]
InChi [?]:
InChI=1/C15H13BrN2O4/c1-10-8-11(2-7-14(10)16)17-15(19)9-22-13-5-3-12(4-6-13)18(20)21/h2-8H,9H2,1H3,(H,17,19)
InChi Info:
AuxInfo=1/1/N:1,5,16,18,15,19,6,3,12,2,4,17,14,7,10,8,9,20,11,21,22,13/E:(3,4)(5,6)(20,21)/CRV:18.5/rA:22nCCCCCCCBrNCOCOCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s7;s4;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s17;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H13BrN2O4 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.13003 |
Area: | 520.603 |
Solvation: | -9.88506 |
Coulombic: | -38.4375 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 365.179 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.47 |
LogP (Chemaxon): | 4.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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