Molecule

ID:4971

General Information
Structure
Molecular Formula
C₂₅H₂₇N₃O₂
Molecular Mass
401.50078
Exact Mass
401.21032712
Charge
0
InChI
InChI=1S/C25H27N3O2/c1-15-2-9-20(10-3-15)26-14-16-4-11-21-19(12-16)13-22-23(27-28-24(21)22)17-5-7-18(8-6-17)25(29)30/h4-8,11-12,15,20,26H,2-3,9-10,13-14H2,1H3,(H,27,28)(H,29,30)/t15-,20-
InChIKey
MEDLHZCDTXWLOC-SGNKCFNYSA-N
Canonic Smiles
C[C@@H]1CC[C@H](CC1)NCc1ccc2c(c1)Cc1c2[nH]nc1c1ccc(cc1)C(=O)O
Isomeric Smiles
C[C@H]1CC[C@@H](CC1)NCc1cc2c(cc1)c1c(C2)c(n[nH]1)c1ccc(cc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.8921144
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
2.8160973
LogD (pH = 7.4)
2.6793966
Log P
2.8173463
Molar Refractivity
119.2695
Polarizability
47.979233
Polar Surface Area
78.01
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.28
LOG S
-5.16
Solubility (Water)
2.81e-03 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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