ChemDB: Chemical Search
Download
Chemical ID: 7725238
Chemical ID:
7725238
Name [?]:
None
SMILES [?]:
CC(C(=O)OC)Sc1ccc2nnc(n2n1)c3ccncc3
InChi [?]:
InChI=1/C14H13N5O2S/c1-9(14(20)21-2)22-12-4-3-11-16-17-13(19(11)18-12)10-5-7-15-8-6-10/h3-9H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,6,10,9,18,22,19,21,2,17,11,8,14,3,20,12,13,16,15,4,5,7/E:(5,6)(7,8)/rA:22cCCCOOCSCCCCNNCNNCCCNCC/rB:s1;s2;d3;s3;s5;s2;s7;s8;d9;s10;d11;s12;d13;s11s14;d8s15;s14;s17;d18;s19;d20;d17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H13N5O2S |
All Atoms: | 35 |
Heavy Atoms: | 22 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 8.94926 |
Area: | 487.519 |
Solvation: | -3.23871 |
Coulombic: | -34.1838 |
Bond Count [?]
All: | 24 |
Single: | 16 |
Double: | 8 |
Rotors: | 5 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 2.33 |
LogP (Chemaxon): | None |
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 |
---|