Molecule

ID:6156

General Information
Structure
MolImage
Molecular Formula
C₂₄H₂₄N₄O₅
Molecular Mass
448.47116
Exact Mass
448.17466989
Charge
0
InChI
InChI=1S/C24H24N4O5/c25-22(26)14-4-2-13(3-5-14)21-20-19(16-8-15(29)10-27(16)21)23(30)28(24(20)31)9-12-1-6-17-18(7-12)33-11-32-17/h1-7,15-16,19-21,29H,8-11H2,(H3,25,26)/t15-,16+,19+,20+,21+/m1/s1
InChIKey
CETLUACQMGBMFH-ZALSBGIRSA-N
Canonic Smiles
O[C@H]1CN2[C@@H](C1)[C@H]1[C@@H]([C@@H]2c2ccc(cc2)C(=N)N)C(=O)N(C1=O)Cc1ccc2c(c1)OCO2
Isomeric Smiles
N=C(N)c1ccc(cc1)[C@@H]1N2C[C@@H](C[C@H]2[C@@H]2C(=O)N(C(=O)[C@H]12)Cc1ccc2OCOc2c1)O
Calculated Properties
JChem
Acid pKa
14.831535
H Acceptors
8
H Donor
3
LogD (pH = 5.5)
-5.3576584
LogD (pH = 7.4)
-3.8675013
Log P
0.35224053
Molar Refractivity
128.2059
Polarizability
45.77407
Polar Surface Area
129.18
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.58
LOG S
-3.65
Solubility (Water)
1.00e-01 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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