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Chemical ID: 6354066
Chemical ID:
6354066
Name [?]:
N-(4-methoxy-2-nitro-phenyl)pentanamide
SMILES [?]:
CCCCC(=O)Nc1ccc(cc1[N+](=O)[O-])OC
InChi [?]:
InChI=1/C12H16N2O4/c1-3-4-5-12(15)13-10-7-6-9(18-2)8-11(10)14(16)17/h6-8H,3-5H2,1-2H3,(H,13,15)
InChi Info:
AuxInfo=1/1/N:1,18,2,3,4,10,9,12,11,8,13,5,7,14,6,15,16,17/E:(16,17)/CRV:14.5/rA:18nCCCCCONCCCCCCN+OO-OC/rB:s1;s2;s3;s4;d5;s5;s7;s8;d9;s10;d11;d8s12;s13;d14;s14;s11;s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H16N2O4 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.39483 |
Area: | 449.812 |
Solvation: | -6.85046 |
Coulombic: | -40.1794 |
Bond Count [?]
All: | 18 |
Single: | 13 |
Double: | 5 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 252.267 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.99 |
LogP (Chemaxon): | 2.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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