Molecule

ID:34879

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₇N₃O₃
Molecular Mass
369.45738
Exact Mass
369.20524174
Charge
0
InChI
InChI=1S/C21H27N3O3/c1-13-8-14(2)12-24(11-13)19-9-15(3)17-10-16(4-5-18(17)23-19)22-20(25)6-7-21(26)27/h4-5,9-10,13-14H,6-8,11-12H2,1-3H3,(H,22,25)(H,26,27)
InChIKey
VOQAUAUAIRONSQ-UHFFFAOYSA-N
Canonic Smiles
CC1CC(C)CN(C1)c1cc(C)c2c(n1)ccc(c2)NC(=O)CCC(=O)O
Isomeric Smiles
N1(c2nc3c(c(c2)C)cc(NC(=O)CCC(=O)O)cc3)CC(CC(C1)C)C
Calculated Properties
JChem
Acid pKa
4.0263796
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.0094924
LogD (pH = 7.4)
1.2244622
Log P
2.0398092
Molar Refractivity
106.6041
Polarizability
41.06926
Polar Surface Area
82.53
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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