Molecule

ID:3770

General Information
Structure
MolImage
Molecular Formula
C₇H₁₁N₃O₂
Molecular Mass
169.18114
Exact Mass
169.08512661
Charge
0
InChI
InChI=1S/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1
InChIKey
BRMWTNUJHUMWMS-LURJTMIESA-N
Canonic Smiles
Cn1cc(nc1)C[C@@H](C(=O)O)N
Isomeric Smiles
Cn1cnc(C[C@H](N)C(=O)O)c1
Calculated Properties
JChem
Acid pKa
1.9645875
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-3.5517554
LogD (pH = 7.4)
-3.0649374
Log P
-3.0704188
Molar Refractivity
42.39
Polarizability
16.522066
Polar Surface Area
81.14
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.95
LOG S
-1.39
Solubility (Water)
6.93e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation