Molecule

ID:1653

General Information
Structure
MolImage
Molecular Formula
C₉H₁₈N₂O
Molecular Mass
170.25202
Exact Mass
170.14191321
Charge
0
InChI
InChI=1S/C9H18N2O/c1-7(2)8(10)9(12)11-5-3-4-6-11/h7-8H,3-6,10H2,1-2H3/t8-/m0/s1
InChIKey
IHBAVXVTGLANPI-QMMMGPOBSA-N
Canonic Smiles
N[C@H](C(=O)N1CCCC1)C(C)C
Isomeric Smiles
C1CN(CC1)C(=O)[C@H](C(C)C)N
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.364332
LogD (pH = 7.4)
-0.77968824
Log P
0.3549909
Molar Refractivity
48.6495
Polarizability
19.311396
Polar Surface Area
46.33
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.26
LOG S
0.16
Solubility (Water)
2.44e+02 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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