ChemDB: Chemical Search
Download
Chemical ID: 4383024
Chemical ID:
4383024
Name [?]:
None
SMILES [?]:
c1ccc(cc1)Cn2c3ccccc3c4c2nc(nn4)SCc5ccccc5
InChi [?]:
InChI=1/C23H18N4S/c1-3-9-17(10-4-1)15-27-20-14-8-7-13-19(20)21-22(27)24-23(26-25-21)28-16-18-11-5-2-6-12-18/h1-14H,15-16H2
InChi Info:
AuxInfo=1/0/N:1,26,2,6,25,27,12,11,3,5,24,28,13,10,7,22,4,23,14,9,15,16,18,17,20,19,8,21/E:(3,4)(5,6)(9,10)(11,12)/rA:28nCCCCCCCNCCCCCCCCNCNNSCCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;d12;d9s13;s14;s8s15;d16;s17;d18;d15s19;s18;s21;s22;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H18N4S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.1523 |
Area: | 599.169 |
Solvation: | -1.82689 |
Coulombic: | -23.5639 |
Bond Count [?]
All: | 32 |
Single: | 20 |
Double: | 12 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 382.482 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 6.0 |
LogP (Chemaxon): | 6.24 |
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 |
---|