Molecule

ID:2007

General Information
Structure
Molecular Formula
C₂₆H₂₇NO₃
Molecular Mass
401.49748
Exact Mass
401.19909373
Charge
0
InChI
InChI=1S/C26H27NO3/c1-25(2)11-12-26(3,4)22-15-19(9-10-21(22)25)23(27-30)18-7-5-17-14-20(24(28)29)8-6-16(17)13-18/h5-10,13-15,30H,11-12H2,1-4H3,(H,28,29)/b27-23-
InChIKey
RNZIUDLOJHVHLZ-VYIQYICTSA-N
Canonic Smiles
O/N=C(/c1ccc2c(c1)ccc(c2)C(=O)O)\c1ccc2c(c1)C(C)(C)CCC2(C)C
Isomeric Smiles
CC1(C)CCC(C)(C)c2cc(ccc12)/C(=N\O)/c1ccc2cc(ccc2c1)C(=O)O
Calculated Properties
JChem
Acid pKa
4.0286922
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
5.193908
LogD (pH = 7.4)
3.5469327
Log P
6.38541
Molar Refractivity
119.6912
Polarizability
46.862183
Polar Surface Area
69.89
Rotatable Bonds
3
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
6.7
LOG S
-6.61
Solubility (Water)
9.86e-05 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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