Molecule

ID:130237

General Information
Structure
MolImage
Molecular Formula
C₂₃H₃₅NO₂
Molecular Mass
357.5295
Exact Mass
357.26677937
Charge
0
InChI
InChI=1S/C23H35NO2/c1-16(2)6-8-18(25)10-11-23(4)21-14-17-7-9-19(26)15-20(17)22(23,3)12-13-24(21)5/h7,9,15-16,21,26H,6,8,10-14H2,1-5H3/t21-,22+,23?/m1/s1
InChIKey
JZFZEWWOIOYBTQ-AXWGZAFASA-N
Canonic Smiles
CC(CCC(=O)CCC1(C)[C@H]2Cc3c([C@]1(C)CCN2C)cc(cc3)O)C
Isomeric Smiles
O=C(CCC(C)C)CCC1([C@@H]2N(CC[C@]1(c1c(ccc(O)c1)C2)C)C)C
Calculated Properties
JChem
Acid pKa
7.561595
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.116188
LogD (pH = 7.4)
3.6488967
Log P
4.021652
Molar Refractivity
107.8752
Polarizability
42.23873
Polar Surface Area
40.54
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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