Chemical ID: 7087170

c1cc(ccc1C(=O)N2CCN(CC2)C(=O)CCN)[N+](=O)[O-]
Chemical ID:
7087170
Name [?]:
3-amino-1-[4-(4-nitrobenzoyl)piperazin-1-yl]-propan-1-one
SMILES [?]:
c1cc(ccc1C(=O)N2CCN(CC2)C(=O)CCN)[N+](=O)[O-]
InChi [?]:
InChI=1/C14H18N4O4/c15-6-5-13(19)16-7-9-17(10-8-16)14(20)11-1-3-12(4-2-11)18(21)22/h1-4H,5-10,15H2
InChi Info:
AuxInfo=1/0/N:1,5,2,4,17,18,11,13,10,14,6,3,15,7,19,12,9,20,16,8,21,22/E:(1,2)(3,4)(7,8)(9,10)(21,22)/CRV:18.5/rA:22nCCCCCCCONCCNCCCOCCNN+OO-/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;s10;s11;s12;s9s13;s12;d15;s15;s17;s18;s3;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H18N4O4
All Atoms:40
Heavy Atoms:22
Chiral Atoms:0
ZAP Information [?]
Total:3.59646
Area:509.843
Solvation:-9.14963
Coulombic:-54.9332
Bond Count [?]
All:23
Single:17
Double:6
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:306.317
H-Bond Donors:2
H-Bond Acceptors:8
XLogP:-0.18
LogP (Chemaxon):-0.47

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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