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Chemical ID: 6693906
Chemical ID:
6693906
Name [?]:
9-nitro-6-phenyl-2,5-diazabicyclo[5.4.0]undeca-5,7,9,11-tetraen-3-one
SMILES [?]:
c1ccc(cc1)C2=NCC(=O)Nc3c2cc(cc3)N(=O)=O
InChi [?]:
InChI=1/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,17,18,15,9,4,16,14,13,10,7,8,12,19,11,20,21/E:(2,3)(4,5)(20,21)/CRV:18.5/rA:21nCCCCCCCNCCONCCCCCCNOO/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;s9;d10;s10;s12;s7s13;d14;s15;d16;d13s17;s16;d19;d19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H11N3O3 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.23153 |
Area: | 451.881 |
Solvation: | -8.06551 |
Coulombic: | -38.1236 |
Bond Count [?]
All: | 23 |
Single: | 13 |
Double: | 10 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 281.266 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.05 |
LogP (Chemaxon): | 2.67 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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