Molecule

ID:2045

General Information
Structure
Molecular Formula
C₆H₁₅N₅O
Molecular Mass
173.2162
Exact Mass
173.12766013
Charge
0
InChI
InChI=1S/C6H15N5O/c7-4(5(8)12)2-1-3-11-6(9)10/h4H,1-3,7H2,(H2,8,12)(H4,9,10,11)/t4-/m0/s1
InChIKey
ULEBESPCVWBNIF-BYPYZUCNSA-N
Canonic Smiles
NC(=N)NCCC[C@@H](C(=O)N)N
Isomeric Smiles
N[C@@H](CCCNC(=N)N)C(=O)N
Calculated Properties
JChem
LogD (pH = 7.4)
-5.44
LogD (pH = 5.5)
-7.14
Log P
-2.30
Rotatable Bonds
5
H Donor
5
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
12.40
Polar Surface Area
131.01
Polarizability
18.32
Molar Refractivity
55.75
LOG S
-0.24
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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