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Chemical ID: 4358491
Chemical ID:
4358491
Name [?]:
N-butyl-2-[4-(6-nitrobenzothiazol-2-yl)piperazin-1-yl]-acetamide
SMILES [?]:
CCCCNC(=O)CN1CCN(CC1)c2nc3ccc(cc3s2)[N+](=O)[O-]
InChi [?]:
InChI=1/C17H23N5O3S/c1-2-3-6-18-16(23)12-20-7-9-21(10-8-20)17-19-14-5-4-13(22(24)25)11-15(14)26-17/h4-5,11H,2-3,6-10,12H2,1H3,(H,18,23)
InChi Info:
AuxInfo=1/1/N:1,2,3,19,18,4,10,14,11,13,21,8,20,17,22,6,15,5,16,9,12,24,7,25,26,23/E:(7,8)(9,10)(24,25)/CRV:22.5/rA:26nCCCCNCOCNCCNCCCNCCCCCCSN+OO-/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;s10;s11;s12;s9s13;s12;d15;s16;s17;d18;s19;d20;d17s21;s15s22;s20;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H23N5O3S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.40532 |
Area: | 610.961 |
Solvation: | -8.8687 |
Coulombic: | -49.2227 |
Bond Count [?]
All: | 28 |
Single: | 22 |
Double: | 6 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 377.462 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 2.07 |
LogP (Chemaxon): | 3.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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