ChemDB: Chemical Search
Download
Chemical ID: 6697397
Chemical ID:
6697397
Name [?]:
1-[3-[5-(4-fluorophenoxy)-2-furyl]-1-methyl-prop-2-ynyl]-1-oxido-urea
SMILES [?]:
CC(C#Cc1ccc(o1)Oc2ccc(cc2)F)N(C(=O)N)[O-]
InChi [?]:
InChI=1/C15H12FN2O4/c1-10(18(20)15(17)19)2-5-12-8-9-14(21-12)22-13-6-3-11(16)4-7-13/h3-4,6-10H,1H3,(H2,17,19)/q-1
InChi Info:
AuxInfo=1/1/N:1,3,13,15,4,12,16,6,7,2,14,5,11,8,19,17,21,18,20,22,9,10/E:(3,4)(6,7)/CRV:20-1/rA:22cCCCCCCCCOOCCCCCCFNCONO-/rB:s1;s2;t3;s4;d5;s6;d7;s5s8;s8;s10;s11;d12;s13;d14;d11s15;s14;s2;s18;d19;s19;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H12FN2O4- |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -31.7054 |
Area: | 508.838 |
Solvation: | -44.4264 |
Coulombic: | -33.1152 |
Bond Count [?]
All: | 23 |
Single: | 16 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 303.265 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 2.02 |
LogP (Chemaxon): | 1.8 |
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 |
---|