Molecule

ID:1239

General Information
Structure
MolImage
Molecular Formula
C₂₁H₃₂O
Molecular Mass
300.47818
Exact Mass
300.24531564
Charge
0
InChI
InChI=1S/C21H32O/c1-3-12-21(22)14-11-19-18-9-8-15-6-4-5-7-16(15)17(18)10-13-20(19,21)2/h3,6,16-19,22H,1,4-5,7-14H2,2H3/t16-,17+,18+,19-,20-,21-/m0/s1
InChIKey
ATXHVCQZZJYMCF-XUDSTZEESA-N
Canonic Smiles
C=CC[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CCCC[C@H]12
Isomeric Smiles
O[C@@]1([C@@]2([C@H]([C@H]3[C@H](CC2)[C@@H]2C(=CCCC2)CC3)CC1)C)CC=C
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.828528
LogD (pH = 7.4)
4.8285284
Log P
4.8285284
Molar Refractivity
93.1439
Polarizability
36.66564
Polar Surface Area
20.23
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
5.14
LOG S
-5.73
Solubility (Water)
5.58e-04 g/l
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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