Molecule

ID:4

General Information
Structure
Loading...
Molecular Formula
C₆H₉N₃O₂
Molecular Mass
155.15456
Exact Mass
155.06947654
Charge
0
InChI
InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1
InChIKey
HNDVDQJCIGZPNO-YFKPBYRVSA-N
Canonic Smiles
N[C@H](C(=O)O)Cc1cnc[nH]1
Isomeric Smiles
OC(=O)[C@@H](N)Cc1[nH]cnc1
Calculated Properties
JChem
Acid pKa
1.8547646
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-3.85503
LogD (pH = 7.4)
-3.2925096
Log P
-3.293445
Molar Refractivity
37.4933
Polarizability
14.774462
Polar Surface Area
92.0
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-3.09
LOG S
-0.4
Solubility (Water)
6.20e+01 g/l
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
Loading...
References
Loading...
Bioactivity
Loading...