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Chemical ID: 7153596
Chemical ID:
7153596
Name [?]:
4-bromo-1,5-dimethyl-N-(3,7,8-trimethyl-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl)-pyrazole-3-carboxamide
SMILES [?]:
Cc1c(sc2c1c(=O)n(c(n2)C)NC(=O)c3c(c(n(n3)C)C)Br)C
InChi [?]:
InChI=1/C15H16BrN5O2S/c1-6-8(3)24-14-10(6)15(23)21(9(4)17-14)19-13(22)12-11(16)7(2)20(5)18-12/h1-5H3,(H,19,22)
InChi Info:
AuxInfo=1/1/N:1,22,24,12,21,2,18,3,10,6,17,16,14,5,7,23,11,20,13,19,9,15,8,4/rA:24nCCCSCCCONCNCNCOCCCNNCCBrC/rB:s1;d2;s3;s4;s2d5;s6;d7;s7;s9;s5d10;s10;s9;s13;d14;s14;s16;d17;s18;d16s19;s19;s18;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H16BrN5O2S |
All Atoms: | 40 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5645 |
Area: | 542.987 |
Solvation: | -3.01021 |
Coulombic: | -41.8505 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 410.29 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 1.64 |
LogP (Chemaxon): | 1.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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