ChemDB: Chemical Search
Download
Chemical ID: 7166622
Chemical ID:
7166622
Name [?]:
None
SMILES [?]:
Cc1c(sc2c1c3nc(nn3cn2)c4ccc(o4)COc5ccccc5[N+](=O)[O-])C
InChi [?]:
InChI=1/C20H15N5O4S/c1-11-12(2)30-20-17(11)19-22-18(23-24(19)10-21-20)16-8-7-13(29-16)9-28-15-6-4-3-5-14(15)25(26)27/h3-8,10H,9H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,30,24,23,25,22,16,15,19,12,2,3,17,26,21,14,6,9,7,5,13,8,10,11,27,28,29,20,18,4/E:(26,27)/CRV:25.5/rA:30nCCCSCCCNCNNCNCCCCOCOCCCCCCN+OO-C/rB:s1;d2;s3;s4;s2d5;s6;d7;s8;d9;s7s10;s11;s5d12;s9;d14;s15;d16;s14s17;s17;s19;s20;s21;d22;s23;d24;d21s25;s26;d27;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H15N5O4S |
All Atoms: | 45 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.6911 |
Area: | 634.713 |
Solvation: | -11.1767 |
Coulombic: | -43.8327 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 421.43 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.68 |
LogP (Chemaxon): | 4.28 |
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 |
---|