ChemDB: Chemical Search
Download
Chemical ID: 6574378
Chemical ID:
6574378
Name [?]:
(4-cyanophenyl)carbamoylmethyl cyclopropanecarboxylate
SMILES [?]:
c1cc(ccc1C#N)NC(=O)COC(=O)C2CC2
InChi [?]:
InChI=1/C13H12N2O3/c14-7-9-1-5-11(6-2-9)15-12(16)8-18-13(17)10-3-4-10/h1-2,5-6,10H,3-4,8H2,(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,5,17,18,2,4,7,12,6,16,3,10,14,8,9,11,15,13/E:(1,2)(3,4)(5,6)/rA:18nCCCCCCCNNCOCOCOCCC/rB:s1;d2;s3;d4;d1s5;s6;t7;s3;s9;d10;s10;s12;s13;d14;s14;s16;s16s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H12N2O3 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.96299 |
Area: | 462.807 |
Solvation: | -3.60719 |
Coulombic: | -41.7992 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 5 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 244.246 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 0.91 |
LogP (Chemaxon): | 1.45 |
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 |
---|