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Chemical ID: 4838333
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
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Experimental Annotations
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Descriptor Annotations
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