Chemical ID: 4838333

COc1cc(cc(c1OC)OC)C=NNC(=O)c2c3c([nH]n2)CCCC3
Chemical ID:
4838333
Name [?]:
N-[(3,4,5-trimethoxyphenyl)methyleneamino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
SMILES [?]:
COc1cc(cc(c1OC)OC)C=NNC(=O)c2c3c([nH]n2)CCCC3
InChi [?]:
InChI=1/C18H22N4O4/c1-24-14-8-11(9-15(25-2)17(14)26-3)10-19-22-18(23)16-12-6-4-5-7-13(12)20-21-16/h8-10H,4-7H2,1-3H3,(H,20,21)(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,12,10,25,24,26,23,4,6,13,5,19,20,3,7,18,8,16,14,21,22,15,17,2,11,9/E:(1,2)(8,9)(14,15)(24,25)/rA:26nCOCCCCCCOCOCCNNCOCCCNNCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s5;w13;s14;s15;d16;s16;s18;d19;s20;d18s21;s20;s23;s24;s19s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H22N4O4
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:6.51374
Area:545.135
Solvation:-7.11463
Coulombic:-50.4311
Bond Count [?]
All:28
Single:21
Double:7
Rotors:7
Chiral:1
Rigid Segments:7
Chemical Properties
Molecular Weight:358.392
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:2.78
LogP (Chemaxon):2.05

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