Molecule

ID:3523

General Information
Structure
Molecular Formula
C₉H₁₁N₅O₃
Molecular Mass
237.21534
Exact Mass
237.08618924
Charge
0
InChI
InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)/t3-,6-/m1/s1
InChIKey
LHQIJBMDNUYRAM-AWFVSMACSA-N
Canonic Smiles
C[C@H]([C@H](c1cnc2c(n1)c(=O)[nH]c(n2)N)O)O
Isomeric Smiles
C[C@@H](O)[C@@H](O)c1cnc2nc(N)[nH]c(=O)c2n1
Calculated Properties
JChem
LogD (pH = 7.4)
-1.71
LogD (pH = 5.5)
-1.71
Log P
-1.71
Rotatable Bonds
2
H Donor
4
H Acceptors
7
Lipinski's Rule of Five
true
Acid pKa
9.99
Polar Surface Area
133.72
Polarizability
22.38
Molar Refractivity
58.57
LOG S
-1.24
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation