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Chemical ID: 4582841

COc1ccccc1CNC(=O)c2cc3c4ccccc4[nH]c3c(n2)c5cccc(c5)Br

Chemical ID:

4582841

Name [?]:

None

SMILES [?]:

COc1ccccc1CNC(=O)c2cc3c4ccccc4[nH]c3c(n2)c5cccc(c5)Br

InChi [?]:

InChI=1/C26H20BrN3O2/c1-32-23-12-5-2-7-17(23)15-28-26(31)22-14-20-19-10-3-4-11-21(19)29-25(20)24(30-22)16-8-6-9-18(27)13-16/h2-14,29H,15H2,1H3,(H,28,31)

InChi Info:

AuxInfo=1/1/N:1,6,18,19,5,28,7,27,29,17,20,4,31,14,9,26,8,30,16,15,21,13,3,24,23,11,32,10,22,25,12,2/rA:32nCOCCCCCCCNCOCCCCCCCCCNCCNCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;d11;s11;s13;d14;s15;s16;d17;s18;d19;d16s20;s21;s15s22;d23;d13s24;s24;s26;d27;s28;d29;d26s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₀BrN₃O₂
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	13.3724
Area:	673.145
Solvation:	-3.45621
Coulombic:	-50.4614

Bond Count [?]

All:	36
Single:	23
Double:	13
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	486.36
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	6.22
LogP (Chemaxon):	6.23

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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