Chemical ID: 4788494

Cc1c(cc2c(n1)[nH]c(n2)SCC(=O)c3ccc4c(c3)OCO4)Br
Chemical ID:
4788494
Name [?]:
1-benzo[1,3]dioxol-5-yl-2-[(3-bromo-4-methyl-5,7,9-triazabicyclo[4.3.0]nona-2,4,8,10-tetraen-8-yl)sulfanyl]ethanone
SMILES [?]:
Cc1c(cc2c(n1)[nH]c(n2)SCC(=O)c3ccc4c(c3)OCO4)Br
InChi [?]:
InChI=1/C16H12BrN3O3S/c1-8-10(17)5-11-15(18-8)20-16(19-11)24-6-12(21)9-2-3-13-14(4-9)23-7-22-13/h2-5H,6-7H2,1H3,(H,18,19,20)
InChi Info:
AuxInfo=1/1/N:1,16,17,20,4,12,22,2,15,3,5,13,18,19,6,9,24,7,10,8,14,23,21,11/rA:24nCCCCCCNNCNSCCOCCCCCCOCOBr/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s5d9;s9;s11;s12;d13;s13;s15;d16;s17;d18;d15s19;s19;s21;s18s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H12BrN3O3S
All Atoms:24
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:9.39796
Area:547.771
Solvation:-4.29632
Coulombic:-46.1752
Bond Count [?]
All:27
Single:19
Double:8
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:406.255
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:3.47
LogP (Chemaxon):3.62

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Descriptor Annotations

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