Molecule

ID:3604

General Information
Structure
Molecular Formula
C₇H₁₆N₄O₂
Molecular Mass
188.22754
Exact Mass
188.12732577
Charge
0
InChI
InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1
InChIKey
QUOGESRFPZDMMT-YFKPBYRVSA-N
Canonic Smiles
NC(=N)NCCCC[C@@H](C(=O)O)N
Isomeric Smiles
N[C@@H](CCCCNC(=N)N)C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-4.70
LogD (pH = 5.5)
-5.67
Log P
-2.72
Rotatable Bonds
6
H Donor
5
H Acceptors
6
Lipinski's Rule of Five
true
Acid pKa
2.49
Polar Surface Area
125.22
Polarizability
20.04
Molar Refractivity
58.52
LOG S
-0.44
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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