Molecule

ID:238

General Information
Structure
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Molecular Formula
C₂₈H₃₃ClN₂
Molecular Mass
433.02802
Exact Mass
432.23322675
Charge
0
InChI
InChI=1S/C28H33ClN2/c1-28(2,3)25-13-9-22(10-14-25)21-30-17-19-31(20-18-30)27(23-7-5-4-6-8-23)24-11-15-26(29)16-12-24/h4-16,27H,17-21H2,1-3H3
InChIKey
MOYGZHXDRJNJEP-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)C(c1ccccc1)N1CCN(CC1)Cc1ccc(cc1)C(C)(C)C
Isomeric Smiles
Clc1ccc(C(N2CCN(CC2)Cc2ccc(C(C)(C)C)cc2)c2ccccc2)cc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.9219527
LogD (pH = 7.4)
6.6895
Log P
7.4195766
Molar Refractivity
133.0169
Polarizability
52.113827
Polar Surface Area
6.48
Rotatable Bonds
6
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
6.16
LOG S
-6.25
Solubility (Water)
2.46e-04 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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