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Chemical ID: 5383051
Chemical ID:
5383051
Name [?]:
N-[1-(3-nitrophenyl)ethylideneamino]-2-(2-phenoxyethoxy)benzamide
SMILES [?]:
CC(=NNC(=O)c1ccccc1OCCOc2ccccc2)c3cccc(c3)[N+](=O)[O-]
InChi [?]:
InChI=1/C23H21N3O5/c1-17(18-8-7-9-19(16-18)26(28)29)24-25-23(27)21-12-5-6-13-22(21)31-15-14-30-20-10-3-2-4-11-20/h2-13,16H,14-15H2,1H3,(H,25,27)
InChi Info:
AuxInfo=1/1/N:1,20,19,21,9,10,25,24,26,18,22,8,11,15,14,28,2,23,27,17,7,12,5,3,4,29,6,30,31,16,13/E:(3,4)(10,11)(28,29)/CRV:26.5/rA:31nCCNNCOCCCCCCOCCOCCCCCCCCCCCCN+OO-/rB:s1;w2;s3;s4;d5;s5;s7;d8;s9;d10;d7s11;s12;s13;s14;s15;s16;s17;d18;s19;d20;d17s21;s2;s23;d24;s25;d26;d23s27;s27;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H21N3O5 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.73259 |
Area: | 683.687 |
Solvation: | -13.3596 |
Coulombic: | -44.8435 |
Bond Count [?]
All: | 33 |
Single: | 21 |
Double: | 12 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 419.43 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 5.28 |
LogP (Chemaxon): | 4.19 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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