Chemical ID: 5546382

c1ccc2cc(ccc2c1)S(=O)(=O)N3CCN(CC3)C(=O)C4=NNC(=O)CC4
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

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Descriptor Annotations

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