Molecule

ID:3592

General Information
Structure
MolImage
Molecular Formula
C₂₅H₂₇N₃O₅
Molecular Mass
449.49898
Exact Mass
449.19507098
Charge
0
InChI
InChI=1S/C25H27N3O5/c29-19-9-5-17(6-10-19)14-25(33-32)24(31)28-15-22(18-7-11-20(30)12-8-18)26-21(23(28)27-25)13-16-3-1-2-4-16/h5-12,15-16,21,26,29-30,32H,1-4,13-14H2/t21-,25+/m0/s1
InChIKey
XOSFCMOTHZJUQK-SQJMNOBHSA-N
Canonic Smiles
OO[C@@]1(Cc2ccc(cc2)O)N=C2N(C1=O)C=C(N[C@H]2CC1CCCC1)c1ccc(cc1)O
Isomeric Smiles
OO[C@@]1(Cc2ccc(O)cc2)N=C2[C@H](CC3CCCC3)NC(=CN2C1=O)c1ccc(O)cc1
Calculated Properties
JChem
Acid pKa
9.199282
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
3.9935505
LogD (pH = 7.4)
4.012869
Log P
4.0200424
Molar Refractivity
122.1942
Polarizability
47.11539
Polar Surface Area
114.62
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.46
LOG S
-3.89
Solubility (Water)
5.73e-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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