ChemDB: Chemical Search
Download
Chemical ID: 7215060
Chemical ID:
7215060
Name [?]:
None
SMILES [?]:
CCOC(=O)c1c(c2c3nc(nn3cnc2s1)c4c(c(nn4C)C)[N+](=O)[O-])C
InChi [?]:
InChI=1/C16H15N7O4S/c1-5-27-16(24)12-7(2)9-14-18-13(20-22(14)6-17-15(9)28-12)11-10(23(25)26)8(3)19-21(11)4/h6H,5H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,28,24,23,2,14,7,20,8,19,18,6,11,9,16,4,15,10,21,12,22,13,25,5,26,27,3,17/E:(25,26)/CRV:23.5/rA:28nCCOCOCCCCNCNNCNCSCCCNNCCN+OO-C/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s10;d11;s9s12;s13;d14;d8s15;s6s16;s11;d18;s19;d20;s18s21;s22;s20;s19;d25;s25;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H15N7O4S |
All Atoms: | 43 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.974 |
Area: | 591.31 |
Solvation: | -7.80876 |
Coulombic: | -54.035 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 401.401 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 1.49 |
LogP (Chemaxon): | 1.89 |
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 |
---|