Molecule

ID:3740

General Information
Structure
Molecular Formula
C₃₀H₂₅N₃O₄
Molecular Mass
491.5372
Exact Mass
491.1845063
Charge
0
InChI
InChI=1S/C30H25N3O4/c34-25-14-12-23(13-15-25)27-19-33-28(26(31-27)17-20-6-2-1-3-7-20)32-30(37-36,29(33)35)18-21-10-11-22-8-4-5-9-24(22)16-21/h1-16,19,26,31,34,36H,17-18H2/t26-,30+/m0/s1
InChIKey
OMOBIXPIGAIKCC-FREGXXQWSA-N
Canonic Smiles
OO[C@@]1(Cc2ccc3c(c2)cccc3)N=C2N(C1=O)C=C(N[C@H]2Cc1ccccc1)c1ccc(cc1)O
Isomeric Smiles
OO[C@@]1(Cc2ccc3ccccc3c2)N=C2[C@H](Cc3ccccc3)NC(=CN2C1=O)c1ccc(O)cc1
Calculated Properties
JChem
Acid pKa
9.499273
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
5.268027
LogD (pH = 7.4)
5.286183
Log P
5.2898893
Molar Refractivity
140.2091
Polarizability
55.03952
Polar Surface Area
94.39
Rotatable Bonds
6
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
4.45
LOG S
-5.08
Solubility (Water)
4.04e-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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