Molecule

ID:48829

General Information
Structure
MolImage
Molecular Formula
C₉H₁₈ClN₃O₂
Molecular Mass
235.71112
Exact Mass
235.10875451
Charge
0
InChI
InChI=1S/C9H17N3O2.ClH/c1-6(2)8(10)9(14)12-4-3-11-7(13)5-12;/h6,8H,3-5,10H2,1-2H3,(H,11,13);1H
InChIKey
DYSKXECVVANFJQ-UHFFFAOYSA-N
Canonic Smiles
O=C1NCCN(C1)C(=O)C(C(C)C)N.Cl
Isomeric Smiles
C(=O)(N1CC(=O)NCC1)C(N)C(C)C.Cl
Calculated Properties
JChem
Acid pKa
14.401262
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-3.8673458
LogD (pH = 7.4)
-2.194689
Log P
-1.3276148
Molar Refractivity
51.943
Polarizability
20.556536
Polar Surface Area
75.43
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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