ChemDB: Chemical Search
Download
Chemical ID: 6909131
Chemical ID:
6909131
Name [?]:
None
SMILES [?]:
CC1CCCCN1c2c3c4c(sc3ncn2)CCCC4
InChi [?]:
InChI=1/C16H21N3S/c1-11-6-4-5-9-19(11)15-14-12-7-2-3-8-13(12)20-16(14)18-10-17-15/h10-11H,2-9H2,1H3
InChi Info:
AuxInfo=1/0/N:1,19,18,4,5,3,20,17,6,15,2,10,11,9,8,13,16,14,7,12/rA:20cCCCCCCNCCCCSCNCNCCCC/rB:s1;s2;s3;s4;s5;s2s6;s7;s8;s9;d10;s11;d9s12;s13;d14;d8s15;s11;s17;s18;s10s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H21N3S |
All Atoms: | 41 |
Heavy Atoms: | 20 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 9.91418 |
Area: | 439.679 |
Solvation: | -1.0778 |
Coulombic: | -19.0829 |
Bond Count [?]
All: | 23 |
Single: | 19 |
Double: | 4 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 287.424 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.23 |
LogP (Chemaxon): | 4.31 |
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 |
---|