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Chemical ID: 7356613
Chemical ID:
7356613
Name [?]:
4-(4-ethylpiperazin-1-yl)-3-nitro-benzamide
SMILES [?]:
CCN1CCN(CC1)c2ccc(cc2[N+](=O)[O-])C(=O)N
InChi [?]:
InChI=1/C13H18N4O3/c1-2-15-5-7-16(8-6-15)11-4-3-10(13(14)18)9-12(11)17(19)20/h3-4,9H,2,5-8H2,1H3,(H2,14,18)
InChi Info:
AuxInfo=1/1/N:1,2,11,10,4,8,5,7,13,12,9,14,18,20,3,6,15,19,16,17/E:(5,6)(7,8)(19,20)/CRV:17.5/rA:20nCCNCCNCCCCCCCCN+OO-CON/rB:s1;s2;s3;s4;s5;s6;s3s7;s6;s9;d10;s11;d12;d9s13;s14;d15;s15;s12;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H18N4O3 |
All Atoms: | 38 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 2.55905 |
Area: | 461.407 |
Solvation: | -8.97613 |
Coulombic: | -46.5757 |
Bond Count [?]
All: | 21 |
Single: | 16 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 278.307 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 0.95 |
LogP (Chemaxon): | 1.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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