Chemical ID: 5721007

c1ccnc(c1)N2CCN(CC2)C(=O)c3ccc(cc3)N(=O)=O
Chemical ID:
5721007
Name [?]:
(4-nitrophenyl)-[4-(2-pyridyl)piperazin-1-yl]-methanone
SMILES [?]:
c1ccnc(c1)N2CCN(CC2)C(=O)c3ccc(cc3)N(=O)=O
InChi [?]:
InChI=1/C16H16N4O3/c21-16(13-4-6-14(7-5-13)20(22)23)19-11-9-18(10-12-19)15-3-1-2-8-17-15/h1-8H,9-12H2
InChi Info:
AuxInfo=1/0/N:1,2,6,16,20,17,19,3,8,12,9,11,15,18,5,13,4,7,10,21,14,22,23/E:(4,5)(6,7)(9,10)(11,12)(22,23)/CRV:20.5/rA:23nCCCNCCNCCNCCCOCCCCCCNOO/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s9;s10;s7s11;s10;d13;s13;s15;d16;s17;d18;d15s19;s18;d21;d21;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H16N4O3
All Atoms:23
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:4.16328
Area:505.108
Solvation:-8.46441
Coulombic:-40.2137
Bond Count [?]
All:25
Single:16
Double:9
Rotors:4
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:312.323
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:2.75
LogP (Chemaxon):2.49

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Descriptor Annotations

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