Molecule

ID:130713

General Information
Structure
MolImage
Molecular Formula
C₂₅H₃₂ClNO
Molecular Mass
397.98068
Exact Mass
397.21724233
Charge
0
InChI
InChI=1S/C25H31NO.ClH/c1-24(2,3)25(27)13-14-26-16-21-19-9-5-4-7-17(19)11-12-18-8-6-10-20(23(18)21)22(26)15-25;/h4-10,21-22,27H,11-16H2,1-3H3;1H/t21-,22-,25-;/m0./s1
InChIKey
QZRUMKUMFJJARD-AAJWHBHYSA-N
Canonic Smiles
O[C@]1(CCN2[C@@H](C1)c1cccc3c1[C@@H](C2)c1ccccc1CC3)C(C)(C)C.Cl
Isomeric Smiles
CC(C)(C)[C@@]1(CCN2C[C@H]3c4ccccc4CCc4c3c(ccc4)[C@@H]2C1)O.Cl
Calculated Properties
JChem
Acid pKa
14.282906
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.5768733
LogD (pH = 7.4)
2.922157
Log P
4.9403243
Molar Refractivity
112.1835
Polarizability
43.63721
Polar Surface Area
23.47
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
No Data Available
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Molecule Details
References
Bioactivity
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