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Chemical ID: 6785807
Chemical ID:
6785807
Name [?]:
5-bromo-3-[4-(1H-pyridin-2-yl)piperazin-1-yl]sulfonyl-pyridin-2-amine
SMILES [?]:
c1cc[nH+]c(c1)N2CCN(CC2)S(=O)(=O)c3cc(cnc3N)Br
InChi [?]:
InChI=1/C14H16BrN5O2S/c15-11-9-12(14(16)18-10-11)23(21,22)20-7-5-19(6-8-20)13-3-1-2-4-17-13/h1-4,9-10H,5-8H2,(H2,16,18)/p+1
InChi Info:
AuxInfo=1/1/N:1,2,6,3,8,12,9,11,17,19,18,16,5,21,23,22,4,20,7,10,14,15,13/E:(5,6)(7,8)(21,22)/CRV:23.6/rA:23nCCCN+CCNCCNCCSOOCCCCNCNBr/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s9;s10;s7s11;s10;d13;d13;s13;s16;d17;s18;d19;d16s20;s21;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H17BrN5O2S+ |
All Atoms: | 40 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -21.9612 |
Area: | 505.262 |
Solvation: | -34.5928 |
Coulombic: | -27.958 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 399.287 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 2.5 |
LogP (Chemaxon): | 2.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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