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Chemical ID: 7363215
Chemical ID:
7363215
Name [?]:
2-(4-cyano-2-methoxy-phenoxy)-N-(4-nitrophenyl)-acetamide
SMILES [?]:
COc1cc(ccc1OCC(=O)Nc2ccc(cc2)[N+](=O)[O-])C#N
InChi [?]:
InChI=1/C16H13N3O5/c1-23-15-8-11(9-17)2-7-14(15)24-10-16(20)18-12-3-5-13(6-4-12)19(21)22/h2-8H,10H2,1H3,(H,18,20)
InChi Info:
AuxInfo=1/1/N:1,6,15,19,16,18,7,4,23,10,5,14,17,8,3,11,24,13,20,12,21,22,2,9/E:(3,4)(5,6)(21,22)/CRV:19.5/rA:24nCOCCCCCCOCCONCCCCCCN+OO-CN/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s17;d20;s20;s5;t23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H13N3O5 |
All Atoms: | 37 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 1.4687 |
Area: | 552.073 |
Solvation: | -12.3331 |
Coulombic: | -47.5927 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 327.292 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 1.81 |
LogP (Chemaxon): | 2.39 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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