Chemical ID: 4345917

CC(C)(C)c1ccc(cc1)OCC(=O)NN=Cc2ccc(c(c2)[N+](=O)[O-])O
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

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Descriptor Annotations

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