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Chemical ID: 7156584
Chemical ID:
7156584
Name [?]:
4-chloro-N-(8-ethyl-4-methyl-2-oxo-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-trien-3-yl)-2,5-dimethyl-pyrazole-3-carboxamide
SMILES [?]:
CCc1cc2c(s1)nc(n(c2=O)NC(=O)c3c(c(nn3C)C)Cl)C
InChi [?]:
InChI=1/C15H16ClN5O2S/c1-5-9-6-10-14(24-9)17-8(3)21(15(10)23)19-13(22)12-11(16)7(2)18-20(12)4/h6H,5H2,1-4H3,(H,19,22)
InChi Info:
AuxInfo=1/1/N:1,22,24,21,2,4,18,9,3,5,17,16,14,6,11,23,8,19,13,20,10,15,12,7/rA:24nCCCCCCSNCNCONCOCCCNNCCClC/rB:s1;s2;d3;s4;d5;s3s6;s6;d8;s9;s5s10;d11;s10;s13;d14;s14;d16;s17;d18;s16s19;s20;s18;s17;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H16ClN5O2S |
All Atoms: | 40 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1767 |
Area: | 543.684 |
Solvation: | -3.41543 |
Coulombic: | -41.9982 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 365.839 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 1.58 |
LogP (Chemaxon): | 0.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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