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Chemical ID: 6987623
Chemical ID:
6987623
Name [?]:
2-(2-isopropylphenoxy)-N-[(4-nitrophenyl)methyleneamino]acetamide
SMILES [?]:
CC(C)c1ccccc1OCC(=O)NN=Cc2ccc(cc2)[N+](=O)[O-]
InChi [?]:
InChI=1/C18H19N3O4/c1-13(2)16-5-3-4-6-17(16)25-12-18(22)20-19-11-14-7-9-15(10-8-14)21(23)24/h3-11,13H,12H2,1-2H3,(H,20,22)
InChi Info:
AuxInfo=1/1/N:1,3,6,7,5,8,18,22,19,21,16,11,2,17,20,4,9,12,15,14,23,13,24,25,10/E:(1,2)(7,8)(9,10)(23,24)/CRV:21.5/rA:25nCCCCCCCCCOCCONNCCCCCCCN+OO-/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s9;s10;s11;d12;s12;s14;w15;s16;s17;d18;s19;d20;d17s21;s20;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H19N3O4 |
All Atoms: | 44 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.07472 |
Area: | 590.88 |
Solvation: | -10.6973 |
Coulombic: | -38.3919 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 341.361 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.64 |
LogP (Chemaxon): | 4.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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