Molecule

ID:133545

General Information
Structure
MolImage
Molecular Formula
C₂₇H₃₁N₅O₃
Molecular Mass
473.56674
Exact Mass
473.24268988
Charge
0
InChI
InChI=1S/C27H31N5O3/c28-27(29)30-17-7-12-23(25(34)31-18-19-13-15-22(33)16-14-19)32-26(35)24(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-11,13-16,23-24,33H,7,12,17-18H2,(H,31,34)(H,32,35)(H4,28,29,30)/t23-/m1/s1
InChIKey
KUWBXRGRMQZCSS-HSZRJFAPSA-N
Canonic Smiles
NC(=N)NCCC[C@H](C(=O)NCc1ccc(cc1)O)NC(=O)C(c1ccccc1)c1ccccc1
Isomeric Smiles
c1ccc(cc1)C(c1ccccc1)C(=O)N[C@H](CCCNC(=N)N)C(=O)NCc1ccc(cc1)O
Calculated Properties
JChem
Acid pKa
9.482082
H Acceptors
6
H Donor
6
LogD (pH = 5.5)
0.26840174
LogD (pH = 7.4)
0.55279094
Log P
2.2664597
Molar Refractivity
146.0707
Polarizability
52.10244
Polar Surface Area
140.33
Rotatable Bonds
11
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
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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