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Chemical ID: 4398982
Chemical ID:
4398982
Name [?]:
(4-chloro-2-nitro-phenyl)-(4-ethylpiperazin-1-yl)-methanone
SMILES [?]:
CCN1CCN(CC1)C(=O)c2ccc(cc2[N+](=O)[O-])Cl
InChi [?]:
InChI=1/C13H16ClN3O3/c1-2-15-5-7-16(8-6-15)13(18)11-4-3-10(14)9-12(11)17(19)20/h3-4,9H,2,5-8H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,13,12,4,8,5,7,15,14,11,16,9,20,3,6,17,10,18,19/E:(5,6)(7,8)(19,20)/CRV:17.5/rA:20nCCNCCNCCCOCCCCCCN+OO-Cl/rB:s1;s2;s3;s4;s5;s6;s3s7;s6;d9;s9;s11;d12;s13;d14;d11s15;s16;d17;s17;s14;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H16ClN3O3 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 2.74062 |
Area: | 470.407 |
Solvation: | -9.01955 |
Coulombic: | -29.7757 |
Bond Count [?]
All: | 21 |
Single: | 16 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 297.737 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 2.03 |
LogP (Chemaxon): | 1.81 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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