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Chemical ID: 4075787
Chemical ID:
4075787
Name [?]:
2-[4-(3-chloro-4-fluoro-phenyl)sulfonylpiperazin-1-yl]ethanol
SMILES [?]:
c1cc(c(cc1S(=O)(=O)N2CCN(CC2)CCO)Cl)F
InChi [?]:
InChI=1/C12H16ClFN2O3S/c13-11-9-10(1-2-12(11)14)20(18,19)16-5-3-15(4-6-16)7-8-17/h1-2,9,17H,3-8H2
InChi Info:
AuxInfo=1/0/N:1,2,12,14,11,15,16,17,5,6,4,3,19,20,13,10,18,8,9,7/E:(3,4)(5,6)(18,19)/CRV:20.6/rA:20nCCCCCCSOONCCNCCCCOClF/rB:s1;d2;s3;d4;d1s5;s6;d7;d7;s7;s10;s11;s12;s13;s10s14;s13;s16;s17;s4;s3;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H16ClFN2O3S |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.26979 |
Area: | 483.805 |
Solvation: | -4.82533 |
Coulombic: | -31.0502 |
Bond Count [?]
All: | 21 |
Single: | 16 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 322.784 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 0.83 |
LogP (Chemaxon): | 1.19 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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