Molecule

ID:3364

General Information
Structure
Molecular Formula
C₉H₁₇N₃O₂
Molecular Mass
199.25018
Exact Mass
199.1320768
Charge
0
InChI
InChI=1S/C9H17N3O2/c1-2-4-8(11)12-6-3-5-7(10)9(13)14/h2,7H,1,3-6,10H2,(H2,11,12)(H,13,14)/t7-/m0/s1
InChIKey
LMDRHVQXMBGSGU-ZETCQYMHSA-N
Canonic Smiles
N/C(=N\CCC[C@@H](C(=O)O)N)/CC=C
Isomeric Smiles
C=CC/C(=N/CCC[C@H](N)C(=O)O)/N
Calculated Properties
JChem
Acid pKa
2.4215496
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-5.0214877
LogD (pH = 7.4)
-3.8702257
Log P
-2.152842
Molar Refractivity
54.1035
Polarizability
20.984549
Polar Surface Area
101.7
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.29
LOG S
-1.43
Solubility (Water)
8.79e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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