Molecule

ID:126830

General Information
Structure
Molecular Formula
C₂₃H₂₉N₃O₂
Molecular Mass
379.49526
Exact Mass
379.22597718
Charge
0
InChI
InChI=1S/C23H29N3O2/c1-15(2)16-6-8-17(9-7-16)24-22(27)28-18-10-11-20-19(14-18)23(3)12-13-25(4)21(23)26(20)5/h6-11,14-15,21H,12-13H2,1-5H3,(H,24,27)/t21-,23+/m1/s1
InChIKey
NKJRRVBTMYRXRB-GGAORHGYSA-N
Canonic Smiles
O=C(Nc1ccc(cc1)C(C)C)Oc1ccc2c(c1)[C@]1(C)CCN([C@@H]1N2C)C
Isomeric Smiles
C[C@]12[C@H](N(C)CC1)N(C)c1ccc(OC(=O)Nc3ccc(C(C)C)cc3)cc21
Calculated Properties
JChem
Acid pKa
12.980997
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.3797445
LogD (pH = 7.4)
5.43359
Log P
5.4951105
Molar Refractivity
114.146
Polarizability
43.09444
Polar Surface Area
44.81
Rotatable Bonds
4
Lipinski's Rule of Five
false
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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