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Chemical ID: 6852147
Chemical ID:
6852147
Name [?]:
2-[(7,8-dimethyl-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-3-yl)sulfanyl]-N-[3-(3H-imidazol-1-yl)propyl]acetamide
SMILES [?]:
Cc1c(sc2c1c(=O)[nH]c(n2)SCC(=O)NCCCn3cc[nH+]c3)C
InChi [?]:
InChI=1/C16H19N5O2S2/c1-10-11(2)25-15-13(10)14(23)19-16(20-15)24-8-12(22)18-4-3-6-21-7-5-17-9-21/h5,7,9H,3-4,6,8H2,1-2H3,(H,18,22)(H,19,20,23)/p+1
InChi Info:
AuxInfo=1/1/N:1,25,18,17,22,19,21,13,24,2,3,14,6,7,5,10,23,16,9,11,20,15,8,12,4/rA:25nCCCSCCCONCNSCCONCCCNCCN+CC/rB:s1;d2;s3;s4;s2d5;s6;d7;s7;s9;s5d10;s10;s12;s13;d14;s14;s16;s17;s18;s19;s20;d21;s22;s20d23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H20N5O2S2+ |
All Atoms: | 45 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -22.1389 |
Area: | 605.672 |
Solvation: | -37.2807 |
Coulombic: | -44.097 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 7 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 378.495 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 0.55 |
LogP (Chemaxon): | 0.89 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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