Molecule

ID:38702

General Information
Structure
MolImage
Molecular Formula
C₂₅H₂₉NO₄
Molecular Mass
407.50206
Exact Mass
407.20965841
Charge
0
InChI
InChI=1S/C25H29NO4/c27-24(28)23(15-14-17-8-2-1-3-9-17)26-25(29)30-16-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h4-7,10-13,17,22-23H,1-3,8-9,14-16H2,(H,26,29)(H,27,28)/t23-/m0/s1
InChIKey
KYXCSTPOLMVGMS-QHCPKHFHSA-N
Canonic Smiles
O=C(N[C@H](C(=O)O)CCC1CCCCC1)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
C1CCCCC1CC[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
4.0006356
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.1051044
LogD (pH = 7.4)
2.4552708
Log P
5.613976
Molar Refractivity
114.8525
Polarizability
46.163364
Polar Surface Area
75.63
Rotatable Bonds
8
Lipinski's Rule of Five
false
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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