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Chemical ID: 5807487
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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Experimental Annotations
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Descriptor Annotations
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