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Chemical ID: 6240324
Chemical ID:
6240324
Name [?]:
N-[8-(4-methoxyphenyl)-4-methyl-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-])c4ccc(cc4)OC
InChi [?]:
InChI=1/C22H18N4O4/c1-14-10-11-25-19(12-14)23-20(15-6-8-18(30-2)9-7-15)21(25)24-22(27)16-4-3-5-17(13-16)26(28)29/h3-13H,1-2H3,(H,24,27)
InChi Info:
AuxInfo=1/1/N:1,30,16,15,17,24,28,25,27,3,4,7,19,2,23,14,18,26,6,9,10,12,8,11,5,20,13,21,22,29/E:(6,7)(8,9)(28,29)/CRV:26.5/rA:30nCCCCNCCNCCNCOCCCCCCN+OO-CCCCCCOC/rB:s1;s2;d3;s4;s5;d2s6;d6;s8;s5d9;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s18;d20;s20;s9;s23;d24;s25;d26;d23s27;s26;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H18N4O4 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.1916 |
Area: | 627.307 |
Solvation: | -10.4911 |
Coulombic: | -50.7822 |
Bond Count [?]
All: | 33 |
Single: | 21 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 402.403 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.44 |
LogP (Chemaxon): | 4.59 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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