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Chemical ID: 6240356
Chemical ID:
6240356
Name [?]:
5-bromo-2-chloro-N-[8-(3,4-dimethoxyphenyl)-4-methyl-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-yl]-benzamide
SMILES [?]:
Cc1ccn2c(c1)nc(c2NC(=O)c3cc(ccc3Cl)Br)c4ccc(c(c4)OC)OC
InChi [?]:
InChI=1/C23H19BrClN3O3/c1-13-8-9-28-20(10-13)26-21(14-4-7-18(30-2)19(11-14)31-3)22(28)27-23(29)16-12-15(24)5-6-17(16)25/h4-12H,1-3H3,(H,27,29)
InChi Info:
AuxInfo=1/1/N:1,31,29,23,17,18,24,3,4,7,27,15,2,22,16,14,19,25,26,6,9,10,12,21,20,8,11,5,13,30,28/rA:31nCCCCNCCNCCNCOCCCCCCClBrCCCCCCOCOC/rB:s1;s2;d3;s4;s5;d2s6;d6;s8;s5d9;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s19;s16;s9;s22;d23;s24;d25;d22s26;s26;s28;s25;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H19BrClN3O3 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0315 |
Area: | 659.027 |
Solvation: | -6.44416 |
Coulombic: | -47.0479 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 500.772 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.74 |
LogP (Chemaxon): | 5.69 |
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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