Molecule

ID:127762

General Information
Structure
MolImage
Molecular Formula
C₂₁H₃₀N₂O
Molecular Mass
326.4757
Exact Mass
326.23581359
Charge
0
InChI
InChI=1S/C21H30N2O/c1-19-11-13-12-22-23-18(13)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h10,12,15-17,24H,4-9,11H2,1-3H3,(H,22,23)/t15-,16+,17+,19+,20+,21+/m1/s1
InChIKey
OIIHTRLQCQVVQC-OBQKJFGGSA-N
Canonic Smiles
C[C@]12Cc3cn[nH]c3C=C1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C
Isomeric Smiles
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CCC1=Cc2c(C[C@]31C)cn[nH]2
Calculated Properties
JChem
Acid pKa
14.702467
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.530281
LogD (pH = 7.4)
3.5304437
Log P
3.5304456
Molar Refractivity
97.949
Polarizability
37.7471
Polar Surface Area
48.91
Rotatable Bonds
0
Lipinski's Rule of Five
true
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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