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Chemical ID: 6240356

Cc1ccn2c(c1)nc(c2NC(=O)c3cc(ccc3Cl)Br)c4ccc(c(c4)OC)OC

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.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value