Molecule

ID:72997

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₇ClN₂O₃
Molecular Mass
390.90368
Exact Mass
390.17102041
Charge
0
InChI
InChI=1S/C21H26N2O3.ClH/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24;/h2-5,12,15,17-19,22,24H,6-11H2,1H3;1H/t12-,15-,17-,18-,19+;/m0./s1
InChIKey
PIPZGJSEDRMUAW-VJDCAHTMSA-N
Canonic Smiles
COC(=O)[C@H]1[C@@H](O)CC[C@@H]2[C@@H]1C[C@@H]1N(C2)CCc2c1[nH]c1c2cccc1.Cl
Isomeric Smiles
[nH]1c2c(c3c1cccc3)CCN1[C@H]2C[C@H]2[C@H](C1)CC[C@@H]([C@@H]2C(=O)OC)O.Cl
Calculated Properties
JChem
Acid pKa
14.676982
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.037232514
LogD (pH = 7.4)
1.6539497
Log P
2.0986583
Molar Refractivity
99.631
Polarizability
40.114906
Polar Surface Area
65.56
Rotatable Bonds
2
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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