Molecule

ID:128252

General Information
Structure
MolImage
Molecular Formula
C₃₇H₅₆N₂O₃
Molecular Mass
576.85214
Exact Mass
576.42909366
Charge
0
InChI
InChI=1S/C37H56N2O3/c1-9-11-12-15-26(3)29(6)30-23-33(41-36(40)27(4)17-22-39-20-14-13-16-28(39)5)35-31-25-38(19-10-2)21-18-32(31)37(7,8)42-34(35)24-30/h2,23-24,26-29H,9,11-22,25H2,1,3-8H3
InChIKey
ZWLPJYVIMWAEDC-UHFFFAOYSA-N
Canonic Smiles
CCCCCC(C(c1cc(OC(=O)C(CCN2CCCCC2C)C)c2c(c1)OC(C1=C2CN(CC#C)CC1)(C)C)C)C
Isomeric Smiles
CCCCCC(C)C(C)c1cc2c(C3=C(CCN(C3)CC#C)C(O2)(C)C)c(c1)OC(=O)C(C)CCN1CCCCC1C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.176734
LogD (pH = 7.4)
6.1222105
Log P
8.188383
Molar Refractivity
175.261
Polarizability
68.394356
Polar Surface Area
42.01
Rotatable Bonds
13
Lipinski's Rule of Five
false
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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