Molecule

ID:6403

General Information
Structure
Molecular Formula
C₁₄H₂₀N₂O
Molecular Mass
232.3214
Exact Mass
232.15756327
Charge
0
InChI
InChI=1S/C14H20N2O/c1-10(2)12-5-4-11(3)8-13(12)17-9-14-15-6-7-16-14/h4-5,8,10H,6-7,9H2,1-3H3,(H,15,16)
InChIKey
QRORCRWSRPKEHR-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)OCC1=NCCN1)C(C)C
Isomeric Smiles
O(c1c(C(C)C)ccc(c1)C)CC1=NCCN1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.6744437
LogD (pH = 7.4)
2.198444
Log P
2.6446345
Molar Refractivity
69.5415
Polarizability
26.71834
Polar Surface Area
33.62
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.2
LOG S
-3.29
Solubility (Water)
1.18e-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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