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Chemical ID: 6471902
Chemical ID:
6471902
Name [?]:
3-(2-furyl)-10-imino-9-phenyl-2,4,7,9-tetrazabicyclo[4.4.0]deca-2,11-diene-5,8-dione
SMILES [?]:
c1ccc(cc1)n2c(=N)c3c(c(=O)[nH]c(n3)c4ccco4)[nH]c2=O
InChi [?]:
InChI=1/C16H11N5O3/c17-13-11-12(15(22)20-14(18-11)10-7-4-8-24-10)19-16(23)21(13)9-5-2-1-3-6-9/h1-8,17H,(H,19,23)(H,18,20,22)
InChi Info:
AuxInfo=1/1/N:1,2,6,19,3,5,18,20,4,17,10,11,8,15,12,23,9,16,22,14,7,13,24,21/E:(2,3)(5,6)/rA:24nCCCCCCNCNCCCONCNCCCCONCO/rB:s1;d2;s3;d4;d1s5;s4;s7;w8;s8;d10;s11;d12;s12;s14;s10d15;s15;d17;s18;d19;s17s20;s11;s7s22;d23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H11N5O3 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.90396 |
Area: | 499.853 |
Solvation: | -3.59237 |
Coulombic: | -76.3319 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 2 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 321.29 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 0.91 |
LogP (Chemaxon): | 1.81 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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