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Chemical ID: 7156508
Chemical ID:
7156508
Name [?]:
4-chloro-1,5-dimethyl-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)c3c(c(n(n3)C)C)Cl)C
InChi [?]:
InChI=1/C16H18ClN5O2S/c1-5-6-10-7-11-15(25-10)18-9(3)22(16(11)24)20-14(23)13-12(17)8(2)21(4)19-13/h7H,5-6H2,1-4H3,(H,20,23)
InChi Info:
AuxInfo=1/1/N:1,23,25,22,2,3,5,19,10,4,6,18,17,15,7,12,24,9,21,14,20,11,16,13,8/rA:25nCCCCCCCSNCNCONCOCCCNNCCClC/rB:s1;s2;s3;d4;s5;d6;s4s7;s7;d9;s10;s6s11;d12;s11;s14;d15;s15;s17;d18;s19;d17s20;s20;s19;s18;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H18ClN5O2S |
All Atoms: | 43 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.4771 |
Area: | 582.983 |
Solvation: | -3.09743 |
Coulombic: | -42.9569 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 379.865 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.14 |
LogP (Chemaxon): | 1.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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