ChemDB: Chemical Search
Download
Chemical ID: 6214954
Chemical ID:
6214954
Name [?]:
2-(4-propoxybenzoyl)aminopropanoic acid
SMILES [?]:
CCCOc1ccc(cc1)C(=O)NC(C)C(=O)O
InChi [?]:
InChI=1/C13H17NO4/c1-3-8-18-11-6-4-10(5-7-11)12(15)14-9(2)13(16)17/h4-7,9H,3,8H2,1-2H3,(H,14,15)(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,15,2,7,9,6,10,3,14,8,5,11,16,13,12,17,18,4/E:(4,5)(6,7)(16,17)/rA:18cCCCOCCCCCCCONCCCOO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;s14;d16;s16;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H17NO4 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.16574 |
Area: | 464.792 |
Solvation: | -3.45405 |
Coulombic: | -56.9171 |
Bond Count [?]
All: | 18 |
Single: | 13 |
Double: | 5 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 251.278 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 2.03 |
LogP (Chemaxon): | 1.58 |
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 |
---|