Chemical ID: 6693906

c1ccc(cc1)C2=NCC(=O)Nc3c2cc(cc3)N(=O)=O
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

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