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Chemical ID: 5655480
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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