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Chemical ID: 4421554
Chemical ID:
4421554
Name [?]:
4-nitro-N-[(3-phenoxyphenyl)methyl]benzamide
SMILES [?]:
c1ccc(cc1)Oc2cccc(c2)CNC(=O)c3ccc(cc3)[N+](=O)[O-]
InChi [?]:
InChI=1/C20H16N2O4/c23-20(16-9-11-17(12-10-16)22(24)25)21-14-15-5-4-8-19(13-15)26-18-6-2-1-3-7-18/h1-13H,14H2,(H,21,23)
InChi Info:
AuxInfo=1/1/N:1,2,6,10,11,3,5,9,19,23,20,22,13,14,12,18,21,4,8,16,15,24,17,25,26,7/E:(2,3)(6,7)(9,10)(11,12)(24,25)/CRV:22.5/rA:26nCCCCCCOCCCCCCCNCOCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;d11;d8s12;s12;s14;s15;d16;s16;s18;d19;s20;d21;d18s22;s21;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H16N2O4 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.95447 |
Area: | 577.775 |
Solvation: | -8.48991 |
Coulombic: | -43.2063 |
Bond Count [?]
All: | 28 |
Single: | 17 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 348.352 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.39 |
LogP (Chemaxon): | 4.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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