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Chemical ID: 7178530
Chemical ID:
7178530
Name [?]:
4-bromo-5-hydroxy-8-methylamino-7-thia-2,9-diazabicyclo[4.3.0]nona-4,8,10-trien-3-one
SMILES [?]:
CNc1nc2c(s1)c(c(c(=O)[nH]2)Br)O
InChi [?]:
InChI=1/C7H6BrN3O2S/c1-9-7-11-5-4(14-7)3(12)2(8)6(13)10-5/h1H3,(H3,9,10,11,12,13)
InChi Info:
AuxInfo=1/1/N:1,9,8,6,5,10,3,13,2,12,4,14,11,7/rA:14nCNCNCCSCCCONBrO/rB:s1;s2;d3;s4;d5;s3s6;s6;d8;s9;d10;s5s10;s9;s8;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C7H6BrN3O2S |
All Atoms: | 20 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.91125 |
Area: | 372.689 |
Solvation: | -2.40598 |
Coulombic: | -53.6966 |
Bond Count [?]
All: | 15 |
Single: | 11 |
Double: | 4 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 276.112 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 0.17 |
LogP (Chemaxon): | 2.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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