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Chemical ID: 5721007
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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