Molecule

ID:4317

General Information
Structure
MolImage
Molecular Formula
C₂₃H₃₅N₇O₅
Molecular Mass
489.5679
Exact Mass
489.26996726
Charge
0
InChI
InChI=1S/C23H35N7O5/c1-15(2)14-18(28-20(31)16-7-9-17(10-8-16)30(34)35)22(33)29-13-5-6-19(29)21(32)26-11-3-4-12-27-23(24)25/h7-10,15,18-19H,3-6,11-14H2,1-2H3,(H,26,32)(H,28,31)(H4,24,25,27)/t18-,19-/m0/s1
InChIKey
FIZYZWLGMGGGBJ-OALUTQOASA-N
Canonic Smiles
CC(C[C@@H](C(=O)N1CCC[C@H]1C(=O)NCCCCN=C(N)N)NC(=O)c1ccc(cc1)[N+](=O)[O-])C
Isomeric Smiles
CC(C)C[C@H](NC(=O)c1ccc(cc1)[N+](=O)[O-])C(=O)N1CCC[C@H]1C(=O)NCCCCN=C(N)N
Calculated Properties
JChem
Acid pKa
13.893712
H Acceptors
8
H Donor
4
LogD (pH = 5.5)
-1.5813556
LogD (pH = 7.4)
-1.5671142
Log P
0.83391863
Molar Refractivity
131.1969
Polarizability
49.28228
Polar Surface Area
188.73
Rotatable Bonds
12
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.16
LOG S
-4.2
Solubility (Water)
3.09e-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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