Molecule

ID:38863

General Information
Structure
MolImage
Molecular Formula
C₃₀H₅₀N₂O₄S
Molecular Mass
534.794
Exact Mass
534.34912909
Charge
0
InChI
InChI=1S/C18H27NO4S.C12H23N/c1-12-7-9-13(10-8-12)11-24-18(5,6)14(15(20)21)19-16(22)23-17(2,3)4;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h7-10,14H,11H2,1-6H3,(H,19,22)(H,20,21);11-13H,1-10H2/t14-;/m0./s1
InChIKey
XIWRVVSYJKYAIZ-UQKRIMTDSA-N
Canonic Smiles
C1CCC(CC1)NC1CCCCC1.O=C(OC(C)(C)C)N[C@H](C(SCc1ccc(cc1)C)(C)C)C(=O)O
Isomeric Smiles
[C@@H](C(SCc1ccc(cc1)C)(C)C)(C(=O)O)NC(=O)OC(C)(C)C.C1(CCCCC1)NC1CCCCC1
Calculated Properties
JChem
Acid pKa
4.022793
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.6409557
LogD (pH = 7.4)
0.98271614
Log P
4.128567
Molar Refractivity
96.452
Polarizability
37.83596
Polar Surface Area
75.63
Rotatable Bonds
10
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation