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Chemical ID: 6513690
Chemical ID:
6513690
Name [?]:
3-amino-7-methyl-5-(5-methyl-2-furyl)-9-(p-tolyl)-2-oxa-8,9-diazabicyclo[4.3.0]nona-3,7,10-triene-4-carbonitrile
SMILES [?]:
Cc1ccc(cc1)n2c3c(c(n2)C)C(C(=C(O3)N)C#N)c4ccc(o4)C
InChi [?]:
InChI=1/C20H18N4O2/c1-11-4-7-14(8-5-11)24-20-17(13(3)23-24)18(15(10-21)19(22)26-20)16-9-6-12(2)25-16/h4-9,18H,22H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,26,13,3,7,23,4,6,22,19,2,24,11,5,15,21,10,14,16,9,20,18,12,8,25,17/E:(4,5)(7,8)/rA:26cCCCCCCCNCCCNCCCCONCNCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;s8d11;s11;s10;s14;d15;s9s16;s16;s15;t19;s14;d21;s22;d23;s21s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18N4O2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.88256 |
Area: | 544.499 |
Solvation: | -3.7299 |
Coulombic: | -38.54 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 346.383 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 3.36 |
LogP (Chemaxon): | 2.67 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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