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Chemical ID: 3873764

Chemical ID:

3873764

Name [?]:

4-(3-bromo-9-cyclohexylamino-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl)phenol

SMILES [?]:

c1cc(ccc1c2c(n3cc(ccc3n2)Br)NC4CCCCC4)O

InChi [?]:

InChI=1/C19H20BrN3O/c20-14-8-11-17-22-18(13-6-9-16(24)10-7-13)19(23(17)12-14)21-15-4-2-1-3-5-15/h6-12,15,21,24H,1-5H2

InChi Info:

AuxInfo=1/0/N:21,20,22,19,23,1,5,12,2,4,13,10,6,11,18,3,14,7,8,16,17,15,9,24/E:(2,3)(4,5)(6,7)(9,10)/rA:24nCCCCCCCCNCCCCCNBrNCCCCCCO/rB:s1;d2;s3;d4;d1s5;s6;d7;s8;s9;d10;s11;d12;s9s13;s7d14;s11;s8;s17;s18;s19;s20;s21;s18s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₀BrN₃O
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	10.8345
Area:	525.021
Solvation:	-2.29097
Coulombic:	-41.6086

Bond Count [?]

All:	27
Single:	20
Double:	7
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	386.286
H-Bond Donors:	2
H-Bond Acceptors:	2
XLogP:	5.22
LogP (Chemaxon):	5.03

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value