Molecule

ID:4635

General Information
Structure
Molecular Formula
C₂₁H₃₀N₂O₄
Molecular Mass
374.4739
Exact Mass
374.22055745
Charge
0
InChI
InChI=1S/C21H30N2O4/c1-21(2,3)27-20(26)22-13-9-5-4-6-11-16(19(24)25)17-14-23-18-12-8-7-10-15(17)18/h7-8,10,12,14,16,23H,4-6,9,11,13H2,1-3H3,(H,22,26)(H,24,25)/t16-/m0/s1
InChIKey
AWVCKFLATUTBCX-INIZCTEOSA-N
Canonic Smiles
O=C(OC(C)(C)C)NCCCCCC[C@@H](c1c[nH]c2c1cccc2)C(=O)O
Isomeric Smiles
OC(=O)[C@H](c1c[nH]c2ccccc12)CCCCCCNC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
4.760362
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
3.6125267
LogD (pH = 7.4)
1.8361362
Log P
4.424123
Molar Refractivity
104.4908
Polarizability
41.875565
Polar Surface Area
91.42
Rotatable Bonds
11
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.29
LOG S
-5.09
Solubility (Water)
3.03e-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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