ChemDB: Chemical Search
Download
Chemical ID: 5553600
Chemical ID:
5553600
Name [?]:
cyclopentylcarbamoylmethyl 4-nitrobenzoate
SMILES [?]:
c1cc(ccc1C(=O)OCC(=O)NC2CCCC2)[N+](=O)[O-]
InChi [?]:
InChI=1/C14H16N2O5/c17-13(15-11-3-1-2-4-11)9-21-14(18)10-5-7-12(8-6-10)16(19)20/h5-8,11H,1-4,9H2,(H,15,17)
InChi Info:
AuxInfo=1/1/N:16,17,15,18,1,5,2,4,10,6,14,3,11,7,13,19,12,8,20,21,9/E:(1,2)(3,4)(5,6)(7,8)(19,20)/CRV:16.5/rA:21nCCCCCCCOOCCONCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;s10;d11;s11;s13;s14;s15;s16;s14s17;s3;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H16N2O5 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.32889 |
Area: | 509.906 |
Solvation: | -8.41876 |
Coulombic: | -52.3278 |
Bond Count [?]
All: | 22 |
Single: | 16 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 292.287 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 2.16 |
LogP (Chemaxon): | 1.66 |
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 |
---|