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Chemical ID: 6167932
Chemical ID:
6167932
Name [?]:
N-[(4-methoxyphenyl)methyl]-4-nitro-aniline
SMILES [?]:
COc1ccc(cc1)CNc2ccc(cc2)[N+](=O)[O-]
InChi [?]:
InChI=1/C14H14N2O3/c1-19-14-8-2-11(3-9-14)10-15-12-4-6-13(7-5-12)16(17)18/h2-9,15H,10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,5,7,12,16,13,15,4,8,9,6,11,14,3,10,17,18,19,2/E:(2,3)(4,5)(6,7)(8,9)(17,18)/CRV:16.5/rA:19nCOCCCCCCCNCCCCCCN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;d12;s13;d14;d11s15;s14;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H14N2O3 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.50883 |
Area: | 463.347 |
Solvation: | -8.07484 |
Coulombic: | -31.6185 |
Bond Count [?]
All: | 20 |
Single: | 13 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 258.273 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.06 |
LogP (Chemaxon): | 3.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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