Molecule

ID:1318

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₁NO₂
Molecular Mass
271.35414
Exact Mass
271.15722892
Charge
0
InChI
InChI=1S/C17H21NO2/c1-18-8-7-17-11-3-2-4-14(17)20-16-13(19)6-5-10(15(16)17)9-12(11)18/h5-6,11-12,14,19H,2-4,7-9H2,1H3
InChIKey
LNNWVNGFPYWNQE-UHFFFAOYSA-N
Canonic Smiles
CN1CCC23C4C1Cc1c3c(OC2CCC4)c(cc1)O
Isomeric Smiles
O1C2C34C(C(N(CC3)C)Cc3c4c1c(O)cc3)CCC2
Calculated Properties
JChem
Acid pKa
10.350201
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.90902036
LogD (pH = 7.4)
0.36914033
Log P
2.1093748
Molar Refractivity
77.7983
Polarizability
30.317175
Polar Surface Area
32.7
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.5
LOG S
-2.5
Solubility (Water)
8.60e-01 g/l
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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