Molecule

ID:6019

General Information
Structure
Molecular Formula
C₁₈H₂₇N₃O₄
Molecular Mass
349.42468
Exact Mass
349.20015636
Charge
0
InChI
InChI=1S/C18H27N3O4/c1-12(2)9-14(11-16(22)21-25)17(23)20-15(18(24)19-3)10-13-7-5-4-6-8-13/h4-8,12,14-15,25H,9-11H2,1-3H3,(H,19,24)(H,20,23)(H,21,22)/t14-,15+/m1/s1
InChIKey
MOPRTFSMCQNUCT-CABCVRRESA-N
Canonic Smiles
CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)NO)CC(C)C
Isomeric Smiles
C(=O)(C[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NC)Cc1ccccc1)NO
Calculated Properties
JChem
Acid pKa
8.899372
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
1.0469036
LogD (pH = 7.4)
1.0336006
Log P
1.0470762
Molar Refractivity
94.0842
Polarizability
36.70073
Polar Surface Area
107.53
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.98
LOG S
-3.71
Solubility (Water)
6.84e-02 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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