Molecule

ID:30614

General Information
Structure
MolImage
Molecular Formula
C₇H₁₇N₃O₂
Molecular Mass
175.22878
Exact Mass
175.1320768
Charge
0
InChI
InChI=1S/C7H13N3.2H2O/c1-7-9-4-6-10(7)5-3-8-2;;/h4,6,8H,3,5H2,1-2H3;2*1H2
InChIKey
SHIUWAAIFMZXJH-UHFFFAOYSA-N
Canonic Smiles
CNCCn1ccnc1C.O.O
Isomeric Smiles
n1(c(ncc1)C)CCNC.O.O
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-4.314344
LogD (pH = 7.4)
-2.754041
Log P
-0.16288683
Molar Refractivity
41.0746
Polarizability
15.87437
Polar Surface Area
29.85
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation