Molecule

ID:3209

General Information
Structure
MolImage
Molecular Formula
C₂₄H₂₃N₅O₆
Molecular Mass
477.46932
Exact Mass
477.16483348
Charge
0
InChI
InChI=1S/C24H23N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h1,3-8,12,19H,9-11,13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)/t19-/m0/s1
InChIKey
LTKHPMDRMUCUEB-IBGZPJMESA-N
Canonic Smiles
C#CCN(c1ccc(cc1)C(=O)N[C@H](C(=O)O)CCC(=O)O)Cc1ccc2c(c1)c(=O)nc([nH]2)N
Isomeric Smiles
[nH]1c(N)nc(=O)c2cc(ccc12)CN(c1ccc(cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)O)CC#C
Calculated Properties
JChem
Acid pKa
3.05088
H Acceptors
10
H Donor
5
LogD (pH = 5.5)
-1.8066709
LogD (pH = 7.4)
-4.723672
Log P
1.0194111
Molar Refractivity
127.7207
Polarizability
46.51563
Polar Surface Area
174.42
Rotatable Bonds
10
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.22
LOG S
-4.37
Solubility (Water)
2.04e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation