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Chemical ID: 7090250
Chemical ID:
7090250
Name [?]:
4-methyl-8-(4-nitrophenyl)-9-(piperazin-1-ylmethyl)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraene
SMILES [?]:
Cc1ccn2c(c1)nc(c2CN3CCNCC3)c4ccc(cc4)[N+](=O)[O-]
InChi [?]:
InChI=1/C19H21N5O2/c1-14-6-9-23-17(13-22-10-7-20-8-11-22)19(21-18(23)12-14)15-2-4-16(5-3-15)24(25)26/h2-6,9,12,20H,7-8,10-11,13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,19,23,20,22,3,14,16,4,13,17,7,11,2,18,21,10,6,9,15,8,12,5,24,25,26/E:(2,3)(4,5)(7,8)(10,11)(25,26)/CRV:24.5/rA:26nCCCCNCCNCCCNCCNCCCCCCCCN+OO-/rB:s1;s2;d3;s4;s5;d2s6;d6;s8;s5d9;s10;s11;s12;s13;s14;s15;s12s16;s9;s18;d19;s20;d21;d18s22;s21;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H21N5O2 |
All Atoms: | 47 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.74757 |
Area: | 549.344 |
Solvation: | -7.98604 |
Coulombic: | -36.5477 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 351.403 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.23 |
LogP (Chemaxon): | 2.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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