Molecule

ID:131080

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂BrN₅O₅
Molecular Mass
362.13678
Exact Mass
361.00218051
Charge
0
InChI
InChI=1S/C10H12BrN5O5/c11-9-13-3-6(14-10(12)15-7(3)20)16(9)8-5(19)4(18)2(1-17)21-8/h2,4-5,8,17-19H,1H2,(H3,12,14,15,20)/t2?,4?,5?,8-/m1/s1
InChIKey
ASUCSHXLTWZYBA-RMAPPFHFSA-N
Canonic Smiles
OCC1O[C@H](C(C1O)O)n1c(Br)nc2c1nc(N)[nH]c2=O
Isomeric Smiles
C(C1C(C([C@@H](O1)n1c2c(c(=O)[nH]c(n2)N)nc1Br)O)O)O
Calculated Properties
JChem
Acid pKa
10.114233
H Acceptors
8
H Donor
5
LogD (pH = 5.5)
-1.6421795
LogD (pH = 7.4)
-1.642893
Log P
-1.6421511
Molar Refractivity
72.2459
Polarizability
27.512737
Polar Surface Area
155.22
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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