Molecule

ID:116117

General Information
Structure
Molecular Formula
C₉H₁₅N₃O₂
Molecular Mass
197.2343
Exact Mass
197.11642674
Charge
0
InChI
InChI=1S/C9H15N3O2/c13-8-5-11-9(14)12(8)6-7-2-1-3-10-4-7/h7,10H,1-6H2,(H,11,14)
InChIKey
SZCRDIYJMVAELU-UHFFFAOYSA-N
Canonic Smiles
O=C1NCC(=O)N1CC1CCCNC1
Isomeric Smiles
N1(C(=O)NCC1=O)CC1CNCCC1
Calculated Properties
JChem
Acid pKa
12.526761
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-4.3084965
LogD (pH = 7.4)
-3.763055
Log P
-1.0806288
Molar Refractivity
50.8184
Polarizability
19.84267
Polar Surface Area
61.44
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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