Molecule

ID:6299

General Information
Structure
MolImage
Molecular Formula
C₂₃H₃₆O₂
Molecular Mass
344.53074
Exact Mass
344.27153039
Charge
0
InChI
InChI=1S/C23H36O2/c1-5-15(2)19-10-11-20-18(7-6-12-23(19,20)4)9-8-17-13-21(24)16(3)22(25)14-17/h8-9,15,19-22,24-25H,3,5-7,10-14H2,1-2,4H3/b18-9-/t15-,19+,20-,21+,22+,23+/m0/s1
InChIKey
QSLUXQQUPXBIHH-KXNJMPKXSA-N
Canonic Smiles
CC[C@@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=C/C=C/1\C[C@@H](O)C(=C)[C@@H](C1)O)C
Isomeric Smiles
O[C@H]1C(=C)[C@H](O)C/C(=C\C=C/2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)CC)/C1
Calculated Properties
JChem
Acid pKa
14.191368
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
4.429832
LogD (pH = 7.4)
4.429832
Log P
4.429832
Molar Refractivity
106.2344
Polarizability
41.44625
Polar Surface Area
40.46
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
5.35
LOG S
-4.55
Solubility (Water)
9.70e-03 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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