Molecule

ID:4979

General Information
Structure
Molecular Formula
C₂₀H₂₉N₅O₄
Molecular Mass
403.47536
Exact Mass
403.22195443
Charge
0
InChI
InChI=1S/C20H29N5O4/c1-29-19(27)13-4-6-14(7-5-13)24-20(28)22-12-15-8-9-17(23-15)18(26)25-10-2-3-16(25)11-21/h4-7,15-17,23H,2-3,8-12,21H2,1H3,(H2,22,24,28)/t15-,16+,17+/m1/s1
InChIKey
USDCNOQKDUFKRD-IKGGRYGDSA-N
Canonic Smiles
NC[C@@H]1CCCN1C(=O)[C@@H]1CC[C@@H](N1)CNC(=O)Nc1ccc(cc1)C(=O)OC
Isomeric Smiles
C(=O)([C@@H]1CC[C@H](CNC(=O)Nc2ccc(cc2)C(=O)OC)N1)N1[C@@H](CCC1)CN
Calculated Properties
JChem
Acid pKa
12.786931
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-5.828234
LogD (pH = 7.4)
-3.2660043
Log P
0.20465465
Molar Refractivity
109.0618
Polarizability
42.02089
Polar Surface Area
125.79
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.24
LOG S
-3.1
Solubility (Water)
3.17e-01 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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