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Chemical ID: 4345917
Chemical ID:
4345917
Name [?]:
N-[(4-hydroxy-3-nitro-phenyl)methyleneamino]-2-(4-tert-butylphenoxy)-acetamide
SMILES [?]:
CC(C)(C)c1ccc(cc1)OCC(=O)NN=Cc2ccc(c(c2)[N+](=O)[O-])O
InChi [?]:
InChI=1/C19H21N3O5/c1-19(2,3)14-5-7-15(8-6-14)27-12-18(24)21-20-11-13-4-9-17(23)16(10-13)22(25)26/h4-11,23H,12H2,1-3H3,(H,21,24)
InChi Info:
AuxInfo=1/1/N:1,3,4,19,6,10,7,9,20,23,17,12,18,5,8,22,21,13,2,16,15,24,27,14,25,26,11/E:(1,2,3)(5,6)(7,8)(25,26)/CRV:22.5/rA:27nCCCCCCCCCCOCCONNCCCCCCCN+OO-O/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;s11;s12;d13;s13;s15;w16;s17;s18;d19;s20;d21;d18s22;s22;d24;s24;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H21N3O5 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 2.01721 |
Area: | 603.919 |
Solvation: | -13.0808 |
Coulombic: | -51.7263 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 371.387 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 5.5 |
LogP (Chemaxon): | 4.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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