ChemDB: Chemical Search
Download
Chemical ID: 3965024
Chemical ID:
3965024
Name [?]:
None
SMILES [?]:
CN(C)C(=O)OC1=C(Sc2ccccc2-n3c1ccc3)c4ccc(cc4)OC
InChi [?]:
InChI=1/C22H20N2O3S/c1-23(2)22(25)27-20-18-8-6-14-24(18)17-7-4-5-9-19(17)28-21(20)15-10-12-16(26-3)13-11-15/h4-14H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,28,13,12,19,14,18,11,22,26,23,25,20,21,24,15,17,10,7,8,4,2,16,5,27,6,9/E:(1,2)(10,11)(12,13)/rA:28nCNCCOOCCSCCCCCCNCCCCCCCCCCOC/rB:s1;s2;s2;d4;s4;s6;d7;s8;s9;s10;d11;s12;d13;d10s14;s15;s7s16;d17;s18;s16d19;s8;s21;d22;s23;d24;d21s25;s24;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H20N2O3S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6417 |
Area: | 567.129 |
Solvation: | -3.53651 |
Coulombic: | -44.8731 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 392.472 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.81 |
LogP (Chemaxon): | 2.64 |
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 |
---|