Chemical ID: 4398982

CCN1CCN(CC1)C(=O)c2ccc(cc2[N+](=O)[O-])Cl
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

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Descriptor Annotations

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