ChemDB: Chemical Search
Download
Chemical ID: 7175088
Chemical ID:
7175088
Name [?]:
3-azaniumyl-4-(4-chlorophenyl)amino-4-oxo-butanoate
SMILES [?]:
c1cc(ccc1NC(=O)C(CC(=O)[O-])[NH3+])Cl
InChi [?]:
InChI=1/C10H11ClN2O3/c11-6-1-3-7(4-2-6)13-10(16)8(12)5-9(14)15/h1-4,8H,5,12H2,(H,13,16)(H,14,15)
InChi Info:
AuxInfo=1/1/N:2,4,1,5,11,3,6,10,12,8,16,15,7,13,14,9/E:(1,2)(3,4)(14,15)/rA:16cCCCCCCNCOCCCOO-N+Cl/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s8;s10;s11;d12;s12;s10;s3;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H11ClN2O3 |
All Atoms: | 27 |
Heavy Atoms: | 16 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -29.3953 |
Area: | 421.001 |
Solvation: | -39.9204 |
Coulombic: | -19.5453 |
Bond Count [?]
All: | 16 |
Single: | 11 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 242.659 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | -0.04 |
LogP (Chemaxon): | -1.39 |
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 |
---|