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Chemical ID: 6766619

Cc1ccc(c(c1)Br)NC(=O)Cn2cnc3c(c2=O)c(cs3)c4ccccc4

Chemical ID:

6766619

Name [?]:

N-(2-bromo-4-methyl-phenyl)-2-(5-oxo-7-phenyl-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl)-acetamide

SMILES [?]:

Cc1ccc(c(c1)Br)NC(=O)Cn2cnc3c(c2=O)c(cs3)c4ccccc4

InChi [?]:

InChI=1/C21H16BrN3O2S/c1-13-7-8-17(16(22)9-13)24-18(26)10-25-12-23-20-19(21(25)27)15(11-28-20)14-5-3-2-4-6-14/h2-9,11-12H,10H2,1H3,(H,24,26)

InChi Info:

AuxInfo=1/1/N:1,26,25,27,24,28,3,4,7,12,21,14,2,23,20,6,5,10,17,16,18,8,15,9,13,11,19,22/E:(3,4)(5,6)/rA:28nCCCCCCCBrNCOCNCNCCCOCCSCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s10;s12;s13;d14;s15;d16;s13s17;d18;s17;d20;s16s21;s20;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₆BrN₃O₂S
All Atoms:	44
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	11.5922
Area:	602.347
Solvation:	-3.4665
Coulombic:	-44.0229

Bond Count [?]

All:	31
Single:	20
Double:	11
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	454.341
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	4.02
LogP (Chemaxon):	4.34

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