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Chemical ID: 6889753
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
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Experimental Annotations
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Descriptor Annotations
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