Chemical ID: 5807487

CCOc1cc(ccc1O)C2c3c(n[nH]c3OC(=C2C#N)N)c4ccccn4
Chemical ID:
5807487
Name [?]:
4-amino-2-(3-ethoxy-4-hydroxy-phenyl)-9-(2-pyridyl)-5-oxa-7,8-diazabicyclo[4.3.0]nona-3,8,10-triene-3-carbonitrile
SMILES [?]:
CCOc1cc(ccc1O)C2c3c(n[nH]c3OC(=C2C#N)N)c4ccccn4
InChi [?]:
InChI=1/C20H17N5O3/c1-2-27-15-9-11(6-7-14(15)26)16-12(10-21)19(22)28-20-17(16)18(24-25-20)13-5-3-4-8-23-13/h3-9,16,26H,2,22H2,1H3,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,2,25,26,24,7,8,27,5,20,6,19,23,9,4,11,12,13,18,16,21,22,28,14,15,10,3,17/rA:28cCCOCCCCCCOCCCNNCOCCCNNCCCCCN/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s6;s11;s12;d13;s14;d12s15;s16;s17;s11d18;s19;t20;s18;s13;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H17N5O3
All Atoms:28
Heavy Atoms:28
Chiral Atoms:1
ZAP Information [?]
Total:8.3847
Area:532.332
Solvation:-4.9236
Coulombic:-66.427
Bond Count [?]
All:31
Single:21
Double:9
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:375.381
H-Bond Donors:3
H-Bond Acceptors:5
XLogP:3.1
LogP (Chemaxon):2.48

Name Annotations

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Descriptor Annotations

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