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Chemical ID: 3955701
Chemical ID:
3955701
Name [?]:
N-(2-furylmethyl)-5-hydroxy-9-(p-tolylmethyl)-2,4,7,8,9-pentazabicyclo[4.3.0]nona-1,3,5,7-tetraene-3-carboxamide
SMILES [?]:
Cc1ccc(cc1)Cn2c3c(c(nc(n3)C(=O)NCc4ccco4)O)nn2
InChi [?]:
InChI=1/C18H16N6O3/c1-11-4-6-12(7-5-11)10-24-16-14(22-23-24)17(25)21-15(20-16)18(26)19-9-13-3-2-8-27-13/h2-8H,9-10H2,1H3,(H,19,26)(H,20,21,25)
InChi Info:
AuxInfo=1/1/N:1,22,21,3,7,4,6,23,19,8,2,5,20,11,14,10,12,16,18,15,13,26,27,9,25,17,24/E:(4,5)(6,7)/rA:27nCCCCCCCCNCCCNCNCONCCCCCOONN/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;d11;s12;d13;d10s14;s14;d16;s16;s18;s19;d20;s21;d22;s20s23;s12;s11;s9d26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16N6O3 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.248 |
Area: | 586.768 |
Solvation: | -4.42123 |
Coulombic: | -64.4508 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 364.358 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 1.75 |
LogP (Chemaxon): | 3.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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