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Chemical ID: 4740383
Chemical ID:
4740383
Name [?]:
(2,6-dichlorophenyl)-[4-(5-nitro-2-pyridyl)piperazin-1-yl]-methanone
SMILES [?]:
c1cc(c(c(c1)Cl)C(=O)N2CCN(CC2)c3ccc(cn3)[N+](=O)[O-])Cl
InChi [?]:
InChI=1/C16H14Cl2N4O3/c17-12-2-1-3-13(18)15(12)16(23)21-8-6-20(7-9-21)14-5-4-11(10-19-14)22(24)25/h1-5,10H,6-9H2
InChi Info:
AuxInfo=1/0/N:1,2,6,18,17,12,14,11,15,20,19,3,5,16,4,8,25,7,21,13,10,22,9,23,24/E:(2,3)(6,7)(8,9)(12,13)(17,18)(24,25)/CRV:22.5/rA:25nCCCCCCClCONCCNCCCCCCCNN+OO-Cl/rB:s1;d2;s3;d4;d1s5;s5;s4;d8;s8;s10;s11;s12;s13;s10s14;s13;s16;d17;s18;d19;d16s20;s19;d22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H14Cl2N4O3 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.80855 |
Area: | 550.972 |
Solvation: | -7.96575 |
Coulombic: | -41.2915 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 381.213 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.87 |
LogP (Chemaxon): | 3.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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