Molecule

ID:3999

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄ClNO
Molecular Mass
199.67726
Exact Mass
199.07639175
Charge
0
InChI
InChI=1S/C10H14ClNO/c11-7-10(13)9(12)6-8-4-2-1-3-5-8/h1-5,9-10,13H,6-7,12H2/t9-,10-/m0/s1
InChIKey
YXWOYBQZWSLSMU-UWVGGRQHSA-N
Canonic Smiles
ClC[C@@H]([C@H](Cc1ccccc1)N)O
Isomeric Smiles
N[C@@H](Cc1ccccc1)[C@@H](O)CCl
Calculated Properties
JChem
Acid pKa
13.770257
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.4987245
LogD (pH = 7.4)
-0.5033876
Log P
1.4815974
Molar Refractivity
54.2624
Polarizability
21.577211
Polar Surface Area
46.25
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.02
LOG S
-1.81
Solubility (Water)
3.08e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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