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Chemical ID: 3873758

Chemical ID:

3873758

Name [?]:

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

SMILES [?]:

c1cc(ccc1c2c(n3cc(ccc3n2)Br)NC4CCCC4)Cl

InChi [?]:

InChI=1/C18H17BrClN3/c19-13-7-10-16-22-17(12-5-8-14(20)9-6-12)18(23(16)11-13)21-15-3-1-2-4-15/h5-11,15,21H,1-4H2

InChi Info:

AuxInfo=1/0/N:20,21,19,22,1,5,12,2,4,13,10,6,11,3,18,14,7,8,16,23,17,15,9/E:(1,2)(3,4)(5,6)(8,9)/rA:23nCCCCCCCCNCCCCCNBrNCCCCCCl/rB:s1;d2;s3;d4;d1s5;s6;d7;s8;s9;d10;s11;d12;s9s13;s7d14;s11;s8;s17;s18;s19;s20;s18s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₇BrClN₃
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	11.7816
Area:	524.306
Solvation:	-1.32606
Coulombic:	-26.4028

Bond Count [?]

All:	26
Single:	19
Double:	7
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	390.704
H-Bond Donors:	1
H-Bond Acceptors:	1
XLogP:	5.68
LogP (Chemaxon):	5.44

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value