Molecule

ID:54575

General Information
Structure
Molecular Formula
C₂₄H₃₅N₃O₅
Molecular Mass
445.5518
Exact Mass
445.25767124
Charge
0
InChI
InChI=1S/C24H35N3O5/c1-23(2,3)21(29)27-10-8-9-15-11-16(12-25-19(15)27)17-13-26(14-18(17)20(28)31-7)22(30)32-24(4,5)6/h11-12,17-18H,8-10,13-14H2,1-7H3/t17-,18+/m0/s1
InChIKey
KGZNWUAFDKEFFW-ZWKOTPCHSA-N
Canonic Smiles
COC(=O)[C@@H]1CN(C[C@H]1c1cnc2c(c1)CCCN2C(=O)C(C)(C)C)C(=O)OC(C)(C)C
Isomeric Smiles
c1(cnc2c(c1)CCCN2C(=O)C(C)(C)C)[C@H]1[C@@H](CN(C1)C(=O)OC(C)(C)C)C(=O)OC
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.2817917
LogD (pH = 7.4)
3.2819874
Log P
3.28199
Molar Refractivity
120.3996
Polarizability
46.860054
Polar Surface Area
89.04
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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