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Chemical ID: 6525096
Chemical ID:
6525096
Name [?]:
N-[(3-methoxyphenyl)methyl]-4-nitro-benzamide
SMILES [?]:
COc1cccc(c1)CNC(=O)c2ccc(cc2)[N+](=O)[O-]
InChi [?]:
InChI=1/C15H14N2O4/c1-21-14-4-2-3-11(9-14)10-16-15(18)12-5-7-13(8-6-12)17(19)20/h2-9H,10H2,1H3,(H,16,18)
InChi Info:
AuxInfo=1/1/N:1,5,6,4,14,18,15,17,8,9,7,13,16,3,11,10,19,12,20,21,2/E:(5,6)(7,8)(19,20)/CRV:17.5/rA:21nCOCCCCCCCNCOCCCCCCN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s16;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H14N2O4 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.60505 |
Area: | 499.311 |
Solvation: | -8.87772 |
Coulombic: | -41.2167 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 286.283 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.82 |
LogP (Chemaxon): | 2.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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