Molecule

ID:129694

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₅N₉O₃
Molecular Mass
355.3961
Exact Mass
355.20803571
Charge
0
InChI
InChI=1S/C13H25N9O3/c1-22(8-6-19-13(20-10(8)24)21-12(17)25)9(23)5-7(14)3-2-4-18-11(15)16/h7-8H,2-6,14H2,1H3,(H4,15,16,18)(H4,17,19,20,21,24,25)/t7-,8+/m0/s1
InChIKey
ZMWBCGMRXBPXEU-JGVFFNPUSA-N
Canonic Smiles
N[C@H](CC(=O)N([C@@H]1CN=C(NC1=O)NC(=O)N)C)CCCN=C(N)N
Isomeric Smiles
O=C1NC(=NC[C@H]1N(C(=O)C[C@@H](N)CCCN=C(N)N)C)NC(=O)N
Calculated Properties
JChem
Acid pKa
12.741437
H Acceptors
8
H Donor
6
LogD (pH = 5.5)
-8.889164
LogD (pH = 7.4)
-7.5547132
Log P
-3.7655756
Molar Refractivity
88.9923
Polarizability
34.138786
Polar Surface Area
207.31
Rotatable Bonds
7
Lipinski's Rule of Five
false
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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