Chemical ID: 6889728

CCOc1ccc(cc1OCC)C2C3=C(CC(CC3=O)(C)C)Nc4n2nnn4
Chemical ID:
6889728
Name [?]:
None
SMILES [?]:
CCOc1ccc(cc1OCC)C2C3=C(CC(CC3=O)(C)C)Nc4n2nnn4
InChi [?]:
InChI=1/C20H25N5O3/c1-5-27-15-8-7-12(9-16(15)28-6-2)18-17-13(10-20(3,4)11-14(17)26)21-19-22-23-24-25(18)19/h7-9,18H,5-6,10-11H2,1-4H3,(H,21,22,24)
InChi Info:
AuxInfo=1/1/N:1,12,21,22,2,11,6,5,8,16,18,7,15,19,4,9,14,13,24,17,23,28,27,26,25,20,3,10/E:(3,4)/rA:28cCCOCCCCCCOCCCCCCCCCOCCNCNNNN/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s7;s13;d14;s15;s16;s17;s14s18;d19;s17;s17;s15;s23;s13s24;s25;d26;d24s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H25N5O3
All Atoms:53
Heavy Atoms:28
Chiral Atoms:1
ZAP Information [?]
Total:8.67828
Area:572.11
Solvation:-5.62446
Coulombic:-39.6448
Bond Count [?]
All:31
Single:24
Double:7
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:383.444
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:2.33
LogP (Chemaxon):2.42

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue