ChemDB: Chemical Search
Download
Chemical ID: 3994371
Chemical ID:
3994371
Name [?]:
methyl 3-amino-3-(4-chlorophenyl)-propanoate
SMILES [?]:
COC(=O)CC(c1ccc(cc1)Cl)N
InChi [?]:
InChI=1/C10H12ClNO2/c1-14-10(13)6-9(12)7-2-4-8(11)5-3-7/h2-5,9H,6,12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,8,12,9,11,5,7,10,6,3,13,14,4,2/E:(2,3)(4,5)/rA:14cCOCOCCCCCCCCClN/rB:s1;s2;d3;s3;s5;s6;s7;d8;s9;d10;d7s11;s10;s6;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H12ClNO2 |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.368 |
Area: | 395.405 |
Solvation: | -2.51713 |
Coulombic: | -31.0231 |
Bond Count [?]
All: | 14 |
Single: | 10 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 213.661 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 1.73 |
LogP (Chemaxon): | 1.51 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|