Chemical ID: 6889793

CCCOc1ccc(cc1OCC)C2C(=C(Nc3n2nnn3)C)C(=O)OC
Chemical ID:
6889793
Name [?]:
methyl 5-(3-ethoxy-4-propoxy-phenyl)-3-methyl-2,6,7,8,9-pentazabicyclo[4.3.0]nona-3,7,9-triene-4-carboxylate
SMILES [?]:
CCCOc1ccc(cc1OCC)C2C(=C(Nc3n2nnn3)C)C(=O)OC
InChi [?]:
InChI=1/C18H23N5O4/c1-5-9-27-13-8-7-12(10-14(13)26-6-2)16-15(17(24)25-4)11(3)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:1,13,23,27,2,12,7,6,3,9,16,8,5,10,15,14,24,18,17,22,21,20,19,25,26,11,4/rA:27cCCCOCCCCCCOCCCCCNCNNNNCCOOC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;s11;s12;s8;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:9.22685
Area:584.791
Solvation:-5.39293
Coulombic:-51.3174
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:1.86
LogP (Chemaxon):1.41

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Descriptor Annotations

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