Molecule

ID:4900

General Information
Structure
Molecular Formula
C₂₄H₂₇ClN₄O₄
Molecular Mass
470.94858
Exact Mass
470.17208304
Charge
0
InChI
InChI=1S/C24H27ClN4O4/c1-30-20-12-16-18(13-21(20)31-11-5-10-29-8-3-2-4-9-29)26-14-27-24(16)28-22-17(25)6-7-19-23(22)33-15-32-19/h6-7,12-14H,2-5,8-11,15H2,1H3,(H,26,27,28)
InChIKey
QHIMVPIOWKYPSO-UHFFFAOYSA-N
Canonic Smiles
COc1cc2c(ncnc2cc1OCCCN1CCCCC1)Nc1c(Cl)ccc2c1OCO2
Isomeric Smiles
COc1cc2c(Nc3c4OCOc4ccc3Cl)ncnc2cc1OCCCN1CCCCC1
Calculated Properties
JChem
Acid pKa
12.845175
H Acceptors
8
H Donor
1
LogD (pH = 5.5)
1.0616742
LogD (pH = 7.4)
2.6699414
Log P
4.3003516
Molar Refractivity
126.1248
Polarizability
49.83964
Polar Surface Area
77.97
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.75
LOG S
-4.37
Solubility (Water)
1.99e-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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