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Chemical ID: 5546382
Chemical ID:
5546382
Name [?]:
6-[4-(2-naphthylsulfonyl)piperazin-1-yl]carbonyl-4,5-dihydro-2H-pyridazin-3-one
SMILES [?]:
c1ccc2cc(ccc2c1)S(=O)(=O)N3CCN(CC3)C(=O)C4=NNC(=O)CC4
InChi [?]:
InChI=1/C19H20N4O4S/c24-18-8-7-17(20-21-18)19(25)22-9-11-23(12-10-22)28(26,27)16-6-5-14-3-1-2-4-15(14)13-16/h1-6,13H,7-12H2,(H,21,24)
InChi Info:
AuxInfo=1/1/N:1,2,10,3,8,7,28,27,16,18,15,19,5,9,4,6,22,25,20,23,24,17,14,26,21,12,13,11/E:(9,10)(11,12)(26,27)/CRV:28.6/rA:28nCCCCCCCCCCSOONCCNCCCOCNNCOCC/rB:s1;d2;s3;s4;d5;s6;d7;d4s8;d1s9;s6;d11;d11;s11;s14;s15;s16;s17;s14s18;s17;d20;s20;d22;s23;s24;d25;s25;s22s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H20N4O4S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.9219 |
Area: | 584.505 |
Solvation: | -4.69074 |
Coulombic: | -43.1196 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 400.453 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 1.43 |
LogP (Chemaxon): | 1.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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