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Chemical ID: 7159699
Chemical ID:
7159699
Name [?]:
7-[2-(4-bromo-3-methyl-pyrazol-1-yl)acetyl]amino-6-thiabicyclo[3.3.0]octa-7,9-diene-8-carboxamide
SMILES [?]:
Cc1c(cn(n1)CC(=O)Nc2c(c3c(s2)CCC3)C(=O)N)Br
InChi [?]:
InChI=1/C14H15BrN4O2S/c1-7-9(15)5-19(18-7)6-11(20)17-14-12(13(16)21)8-3-2-4-10(8)22-14/h5H,2-4,6H2,1H3,(H2,16,21)(H,17,20)
InChi Info:
AuxInfo=1/1/N:1,17,18,16,4,7,2,13,3,14,8,12,19,11,22,21,10,6,5,9,20,15/rA:22nCCCCNNCCONCCCCSCCCCONBr/rB:s1;s2;d3;s4;d2s5;s5;s7;d8;s8;s10;d11;s12;d13;s11s14;s14;s16;s13s17;s12;d19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H15BrN4O2S |
All Atoms: | 37 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.50582 |
Area: | 526.072 |
Solvation: | -4.64597 |
Coulombic: | -47.9983 |
Bond Count [?]
All: | 24 |
Single: | 18 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 383.265 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 4 |
XLogP: | 0.66 |
LogP (Chemaxon): | 1.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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