Chemical ID: 7178530

CNc1nc2c(s1)c(c(c(=O)[nH]2)Br)O
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

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Descriptor Annotations

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