Chemical ID: 7159699

Cc1c(cn(n1)CC(=O)Nc2c(c3c(s2)CCC3)C(=O)N)Br
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

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