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Chemical ID: 7155928
Chemical ID:
7155928
Name [?]:
1-[(3,4-dichlorophenyl)methyl]-4-(3-nitrophenyl)sulfonyl-piperazine
SMILES [?]:
c1cc(cc(c1)S(=O)(=O)N2CCN(CC2)Cc3ccc(c(c3)Cl)Cl)[N+](=O)[O-]
InChi [?]:
InChI=1/C17H17Cl2N3O4S/c18-16-5-4-13(10-17(16)19)12-20-6-8-21(9-7-20)27(25,26)15-3-1-2-14(11-15)22(23)24/h1-5,10-11H,6-9,12H2
InChi Info:
AuxInfo=1/0/N:1,2,6,18,19,12,14,11,15,22,4,16,17,3,5,20,21,24,23,13,10,25,26,27,8,9,7/E:(6,7)(8,9)(23,24)(25,26)/CRV:22.5,27.6/rA:27nCCCCCCSOONCCNCCCCCCCCCClClN+OO-/rB:s1;d2;s3;d4;d1s5;s5;d7;d7;s7;s10;s11;s12;s13;s10s14;s13;s16;s17;d18;s19;d20;d17s21;s21;s20;s3;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H17Cl2N3O4S |
All Atoms: | 44 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.24281 |
Area: | 619.452 |
Solvation: | -8.2435 |
Coulombic: | -24.351 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 430.306 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 3.48 |
LogP (Chemaxon): | 3.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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