ChemDB: Chemical Search
Download
Chemical ID: 7493656
Chemical ID:
7493656
Name [?]:
phenethyl 4-oxo-4-[[2-(phenylcarbamoyl)phenyl]thiocarbamoylamino]butanoate
SMILES [?]:
c1ccc(cc1)CCOC(=O)CCC(=O)NC(=S)Nc2ccccc2C(=O)Nc3ccccc3
InChi [?]:
InChI=1/C26H25N3O4S/c30-23(15-16-24(31)33-18-17-19-9-3-1-4-10-19)29-26(34)28-22-14-8-7-13-21(22)25(32)27-20-11-5-2-6-12-20/h1-14H,15-18H2,(H,27,32)(H2,28,29,30,34)
InChi Info:
AuxInfo=1/1/N:1,32,2,6,31,33,23,22,3,5,30,34,24,21,13,12,7,8,4,29,25,20,14,10,26,17,28,19,16,15,11,27,9,18/E:(3,4)(5,6)(9,10)(11,12)/rA:34nCCCCCCCCOCOCCCONCSNCCCCCCCONCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s10;s12;s13;d14;s14;s16;d17;s17;s19;s20;d21;s22;d23;d20s24;s25;d26;s26;s28;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H25N3O4S |
All Atoms: | 59 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.2599 |
Area: | 750.813 |
Solvation: | -4.51044 |
Coulombic: | -73.2852 |
Bond Count [?]
All: | 36 |
Single: | 23 |
Double: | 13 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 475.561 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 7 |
XLogP: | 4.47 |
LogP (Chemaxon): | 4.74 |
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 |
---|