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Chemical ID: 5762533
Chemical ID:
5762533
Name [?]:
4-amino-9-phenyl-2-(3-pyridyl)-5-oxa-7,8-diazabicyclo[4.3.0]nona-3,6,9-triene-3-carbonitrile
SMILES [?]:
c1ccc(cc1)c2c3c(n[nH]2)OC(=C(C3c4cccnc4)C#N)N
InChi [?]:
InChI=1/C18H13N5O/c19-9-13-14(12-7-4-8-21-10-12)15-16(11-5-2-1-3-6-11)22-23-18(15)24-17(13)20/h1-8,10,14H,20H2,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,2,6,18,3,5,17,19,22,21,4,16,14,15,8,7,13,9,23,24,20,11,10,12/E:(2,3)(5,6)/rA:24cCCCCCCCCCNNOCCCCCCCNCCNN/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;d9;s7s10;s9;s12;d13;s8s14;s15;s16;d17;s18;d19;d16s20;s14;t22;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H13N5O |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.03587 |
Area: | 467.977 |
Solvation: | -3.66354 |
Coulombic: | -42.8794 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 315.329 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 3.01 |
LogP (Chemaxon): | 2.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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