ChemDB: Chemical Search
Download
Chemical ID: 7194329
Chemical ID:
7194329
Name [?]:
None
SMILES [?]:
CCCc1nnc(s1)NC(=O)c2ccc(cc2)N3C(=O)C4C5CC(C4C3=O)C=C5
InChi [?]:
InChI=1/C21H20N4O3S/c1-2-3-15-23-24-21(29-15)22-18(26)11-6-8-14(9-7-11)25-19(27)16-12-4-5-13(10-12)17(16)20(25)28/h4-9,12-13,16-17H,2-3,10H2,1H3,(H,22,24,26)
InChi Info:
AuxInfo=1/1/N:1,2,3,28,29,13,17,14,16,23,12,24,22,15,4,25,21,10,26,19,7,9,5,6,18,11,27,20,8/E:(4,5)(6,7)(8,9)(12,13)(16,17)(19,20)(27,28)/rA:29cCCCCNNCSNCOCCCCCCNCOCCCCCCOCC/rB:s1;s2;s3;d4;s5;d6;s4s7;s7;s9;d10;s10;s12;d13;s14;d15;d12s16;s15;s18;d19;s19;s21;s22;s23;s21s24;s18s25;d26;s24;s22d28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20N4O3S |
All Atoms: | 49 |
Heavy Atoms: | 29 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 10.9912 |
Area: | 623.482 |
Solvation: | -4.59582 |
Coulombic: | -49.4631 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 408.475 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.01 |
LogP (Chemaxon): | 2.05 |
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 |
---|