Molecule

ID:3729

General Information
Structure
MolImage
Molecular Formula
C₂₉H₃₁N₇O₃
Molecular Mass
525.60154
Exact Mass
525.24883789
Charge
0
InChI
InChI=1S/C29H31N7O3/c1-3-38-26(37)18-39-35-27(22-6-4-5-15-32-22)29(13-14-29)20-9-12-24-23(16-20)34-25(36(24)2)17-33-21-10-7-19(8-11-21)28(30)31/h4-12,15-16,33H,3,13-14,17-18H2,1-2H3,(H3,30,31)/b35-27-
InChIKey
RNOYCNIZOAIUSV-LSWMGQQCSA-N
Canonic Smiles
CCOC(=O)CO/N=C(\C1(CC1)c1ccc2c(c1)nc(n2C)CNc1ccc(cc1)C(=N)N)/c1ccccn1
Isomeric Smiles
CCOC(=O)CO/N=C(/c1ccccn1)\C1(CC1)c1ccc2n(C)c(CNc3ccc(cc3)C(=N)N)nc2c1
Calculated Properties
JChem
Acid pKa
18.158268
H Acceptors
8
H Donor
3
LogD (pH = 5.5)
0.73929447
LogD (pH = 7.4)
0.82186794
Log P
3.237632
Molar Refractivity
159.4465
Polarizability
57.540607
Polar Surface Area
140.5
Rotatable Bonds
12
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
4.19
LOG S
-4.26
Solubility (Water)
2.89e-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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