Molecule

ID:4178

General Information
Structure
Molecular Formula
C₃₂H₄₄N₄O
Molecular Mass
500.71796
Exact Mass
500.35151205
Charge
0
InChI
InChI=1S/C32H44N4O/c37-31-21-20-24-27(18-13-19-28(24)36-31)33-22-11-5-3-1-2-4-6-12-23-34-32-25-14-7-9-16-29(25)35-30-17-10-8-15-26(30)32/h7,9,14,16,20-21,27,33H,1-6,8,10-13,15,17-19,22-23H2,(H,34,35)(H,36,37)/t27-/m0/s1
InChIKey
ROTFGKJJMRTWBD-MHZLTWQESA-N
Canonic Smiles
O=c1ccc2c([nH]1)CCC[C@@H]2NCCCCCCCCCCNc1c2CCCCc2nc2c1cccc2
Isomeric Smiles
O=c1[nH]c2c(cc1)[C@H](CCC2)NCCCCCCCCCCNc1c2CCCCc2nc2ccccc12
Calculated Properties
JChem
Acid pKa
11.334502
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
1.0526994
LogD (pH = 7.4)
2.2801619
Log P
5.8759212
Molar Refractivity
155.7953
Polarizability
60.4132
Polar Surface Area
66.05
Rotatable Bonds
13
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
6.89
LOG S
-5.82
Solubility (Water)
7.51e-04 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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