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Chemical ID: 7158574
Chemical ID:
7158574
Name [?]:
1-ethyl-N-(4-methyl-2-oxo-8-propyl-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-trien-3-yl)-pyrazole-3-carboxamide
SMILES [?]:
CCCc1cc2c(s1)nc(n(c2=O)NC(=O)c3ccn(n3)CC)C
InChi [?]:
InChI=1/C16H19N5O2S/c1-4-6-11-9-12-15(24-11)17-10(3)21(16(12)23)19-14(22)13-7-8-20(5-2)18-13/h7-9H,4-6H2,1-3H3,(H,19,22)
InChi Info:
AuxInfo=1/1/N:1,23,24,2,22,3,18,19,5,10,4,6,17,15,7,12,9,21,14,20,11,16,13,8/rA:24nCCCCCCCSNCNCONCOCCCNNCCC/rB:s1;s2;s3;d4;s5;d6;s4s7;s7;d9;s10;s6s11;d12;s11;s14;d15;s15;s17;d18;s19;d17s20;s20;s22;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H19N5O2S |
All Atoms: | 43 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9019 |
Area: | 563.333 |
Solvation: | -3.18141 |
Coulombic: | -42.6644 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 345.421 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 1.79 |
LogP (Chemaxon): | 1.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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