Chemical ID: 5668878

Cc1ccn2c(c1)nc(c2NC(=O)c3cccc(c3)N(=O)=O)c4ccccc4
Chemical ID:
5668878
Name [?]:
N-(4-methyl-8-phenyl-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-yl)-3-nitro-benzamide
SMILES [?]:
Cc1ccn2c(c1)nc(c2NC(=O)c3cccc(c3)N(=O)=O)c4ccccc4
InChi [?]:
InChI=1/C21H16N4O3/c1-14-10-11-24-18(12-14)22-19(15-6-3-2-4-7-15)20(24)23-21(26)16-8-5-9-17(13-16)25(27)28/h2-13H,1H3,(H,23,26)
InChi Info:
AuxInfo=1/1/N:1,26,25,27,16,24,28,15,17,3,4,7,19,2,23,14,18,6,9,10,12,8,11,5,20,13,21,22/E:(3,4)(6,7)(27,28)/CRV:25.5/rA:28nCCCCNCCNCCNCOCCCCCCNOOCCCCCC/rB:s1;s2;d3;s4;s5;d2s6;d6;s8;s5d9;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s18;d20;d20;s9;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H16N4O3
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:5.57438
Area:589.231
Solvation:-9.1564
Coulombic:-44.6218
Bond Count [?]
All:31
Single:18
Double:13
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:372.377
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:4.65
LogP (Chemaxon):4.84

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Descriptor Annotations

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