Molecule

ID:5479

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₇N₃O₃
Molecular Mass
381.46808
Exact Mass
381.20524174
Charge
0
InChI
InChI=1S/C22H27N3O3/c1-5-15-8-6-7-9-18(15)23-21(26)28-16-10-11-19-17(14-16)22(2)12-13-25(4,27)20(22)24(19)3/h6-11,14,20H,5,12-13H2,1-4H3,(H,23,26)/t20-,22+,25-/m0/s1
InChIKey
MVHRCJQCKYPDRL-HOKHCIIBSA-N
Canonic Smiles
CCc1ccccc1NC(=O)Oc1ccc2c(c1)[C@@]1(C)CC[N@@+]([C@@H]1N2C)([O-])C
Isomeric Smiles
c1(c(cccc1)CC)NC(=O)Oc1ccc2N(C)[C@@H]3[C@](c2c1)(C)CC[N@@+]3([O-])C
Calculated Properties
JChem
Acid pKa
12.904953
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.083716
LogD (pH = 7.4)
4.083715
Log P
4.0837164
Molar Refractivity
111.6423
Polarizability
41.460407
Polar Surface Area
68.45
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.42
LOG S
-4.62
Solubility (Water)
9.08e-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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