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Chemical ID: 3873767

Chemical ID:

3873767

Name [?]:

3-bromo-N-cyclopentyl-8-(4-methoxyphenyl)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-amine

SMILES [?]:

COc1ccc(cc1)c2c(n3cc(ccc3n2)Br)NC4CCCC4

InChi [?]:

InChI=1/C19H20BrN3O/c1-24-16-9-6-13(7-10-16)18-19(21-15-4-2-3-5-15)23-12-14(20)8-11-17(23)22-18/h6-12,15,21H,2-5H2,1H3

InChi Info:

AuxInfo=1/0/N:1,22,23,21,24,5,7,14,4,8,15,12,6,13,20,3,16,9,10,18,19,17,11,2/E:(2,3)(4,5)(6,7)(9,10)/rA:24nCOCCCCCCCCNCCCCCNBrNCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;s11;d12;s13;d14;s11s15;s9d16;s13;s10;s19;s20;s21;s22;s20s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	10.5294
Area:	528.714
Solvation:	-2.68845
Coulombic:	-32.4726

Bond Count [?]

All:	27
Single:	20
Double:	7
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	386.286
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	4.97
LogP (Chemaxon):	4.67

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