Chemical ID: 5655480

c1ccc(c(c1)C(=O)Nc2ccc(cc2)c3cn4ccccc4n3)N(=O)=O
Chemical ID:
5655480
Name [?]:
N-[4-(1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl)phenyl]-2-nitro-benzamide
SMILES [?]:
c1ccc(c(c1)C(=O)Nc2ccc(cc2)c3cn4ccccc4n3)N(=O)=O
InChi [?]:
InChI=1/C20H14N4O3/c25-20(16-5-1-2-6-18(16)24(26)27)21-15-10-8-14(9-11-15)17-13-23-12-4-3-7-19(23)22-17/h1-13H,(H,21,25)
InChi Info:
AuxInfo=1/1/N:1,2,21,20,6,3,22,12,14,11,15,19,17,13,10,5,16,4,23,7,9,24,18,25,8,26,27/E:(8,9)(10,11)(26,27)/CRV:24.5/rA:27nCCCCCCCONCCCCCCCCNCCCCCNNOO/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;s10;d11;s12;d13;d10s14;s13;d16;s17;s18;d19;s20;d21;s18s22;s16d23;s4;d25;d25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H14N4O3
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:4.00516
Area:561.664
Solvation:-10.0364
Coulombic:-41.7643
Bond Count [?]
All:30
Single:17
Double:13
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:358.35
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:3.81
LogP (Chemaxon):4.43

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