Molecule

ID:48916

General Information
Structure
MolImage
Molecular Formula
C₉H₁₆ClN₃O₂
Molecular Mass
233.69524
Exact Mass
233.09310445
Charge
0
InChI
InChI=1S/C9H15N3O2.ClH/c13-8-6-12(5-4-11-8)9(14)7-2-1-3-10-7;/h7,10H,1-6H2,(H,11,13);1H
InChIKey
YGZOWOWRUZPHGA-UHFFFAOYSA-N
Canonic Smiles
O=C1NCCN(C1)C(=O)C1CCCN1.Cl
Isomeric Smiles
N1(C(=O)C2NCCC2)CC(=O)NCC1.Cl
Calculated Properties
JChem
Acid pKa
14.231422
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-4.9081407
LogD (pH = 7.4)
-3.822049
Log P
-1.73354
Molar Refractivity
50.5144
Polarizability
19.84267
Polar Surface Area
61.44
Rotatable Bonds
1
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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