Molecule

ID:4871

General Information
Structure
Molecular Formula
C₂₃H₂₇N₅O₃S
Molecular Mass
453.55718
Exact Mass
453.18346075
Charge
0
InChI
InChI=1S/C23H27N5O3S/c29-22(15-17-5-7-18(8-6-17)27-11-2-1-3-12-27)24-23-20-16-19(9-10-21(20)25-26-23)28-13-4-14-32(28,30)31/h5-10,16H,1-4,11-15H2,(H2,24,25,26,29)
InChIKey
ZXYIRNXOAJYLCU-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1n[nH]c2c1cc(cc2)N1CCCS1(=O)=O)Cc1ccc(cc1)N1CCCCC1
Isomeric Smiles
c1(ccc(cc1)CC(=O)Nc1n[nH]c2ccc(cc12)N1CCCS1(=O)=O)N1CCCCC1
Calculated Properties
JChem
Acid pKa
11.501985
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.2906787
LogD (pH = 7.4)
2.5539873
Log P
2.5586646
Molar Refractivity
127.1422
Polarizability
48.83049
Polar Surface Area
98.4
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.36
LOG S
-3.66
Solubility (Water)
9.87e-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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