ChemDB: Chemical Search
Download
Chemical ID: 6889679
Chemical ID:
6889679
Name [?]:
None
SMILES [?]:
COc1ccc(cc1OC)C2C3=C(CCCC3=O)Nc4n2nnn4
InChi [?]:
InChI=1/C16H17N5O3/c1-23-12-7-6-9(8-13(12)24-2)15-14-10(4-3-5-11(14)22)17-16-18-19-20-21(15)16/h6-8,15H,3-5H2,1-2H3,(H,17,18,20)
InChi Info:
AuxInfo=1/1/N:1,10,15,14,16,5,4,7,6,13,17,3,8,12,11,20,19,24,23,22,21,18,2,9/rA:24cCOCCCCCCOCCCCCCCCONCNNNN/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;d12;s13;s14;s15;s12s16;d17;s13;s19;s11s20;s21;d22;d20s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H17N5O3 |
All Atoms: | 41 |
Heavy Atoms: | 24 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.30272 |
Area: | 488.576 |
Solvation: | -5.91168 |
Coulombic: | -38.4116 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 327.338 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 0.37 |
LogP (Chemaxon): | 0.97 |
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 |
---|