Chemical ID: 6889753

CCCCOc1ccc(cc1OC)C2C(=C(Nc3n2nnn3)C)C(=O)OC
Chemical ID:
6889753
Name [?]:
methyl 5-(4-butoxy-3-methoxy-phenyl)-3-methyl-2,6,7,8,9-pentazabicyclo[4.3.0]nona-3,7,9-triene-4-carboxylate
SMILES [?]:
CCCCOc1ccc(cc1OC)C2C(=C(Nc3n2nnn3)C)C(=O)OC
InChi [?]:
InChI=1/C18H23N5O4/c1-5-6-9-27-13-8-7-12(10-14(13)25-3)16-15(17(24)26-4)11(2)19-18-20-21-22-23(16)18/h7-8,10,16H,5-6,9H2,1-4H3,(H,19,20,22)
InChi Info:
AuxInfo=1/1/N:1,23,13,27,2,3,8,7,4,10,16,9,6,11,15,14,24,18,17,22,21,20,19,25,12,26,5/rA:27cCCCCOCCCCCCOCCCCNCNNNNCCOOC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s12;s9;s14;d15;s16;s17;s14s18;s19;d20;d18s21;s16;s15;d24;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H23N5O4
All Atoms:50
Heavy Atoms:27
Chiral Atoms:1
ZAP Information [?]
Total:9.1033
Area:583.657
Solvation:-5.48814
Coulombic:-51.3776
Bond Count [?]
All:29
Single:22
Double:7
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:373.407
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:2.01
LogP (Chemaxon):1.46

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