Molecule

ID:63602

General Information
Structure
Molecular Formula
C₄H₁₀ClNO
Molecular Mass
123.5813
Exact Mass
123.04509163
Charge
0
InChI
InChI=1S/C4H9NO.ClH/c5-3-1-4(6)2-3;/h3-4,6H,1-2,5H2;1H/t3-,4+;
InChIKey
XUMSHCRPQCZRGX-HKTIBRIUSA-N
Canonic Smiles
N[C@@H]1C[C@@H](C1)O.Cl
Isomeric Smiles
Cl.[C@@H]1(C[C@H](C1)N)O
Calculated Properties
JChem
Acid pKa
15.442173
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-4.257658
LogD (pH = 7.4)
-3.554791
Log P
-1.2476321
Molar Refractivity
23.3133
Polarizability
9.517664
Polar Surface Area
46.25
Rotatable Bonds
0
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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