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Chemical ID: 3873718

Chemical ID:

3873718

Name [?]:

3-chloro-N-cyclohexyl-8-phenyl-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-amine

SMILES [?]:

c1ccc(cc1)c2c(n3cc(ccc3n2)Cl)NC4CCCCC4

InChi [?]:

InChI=1/C19H20ClN3/c20-15-11-12-17-22-18(14-7-3-1-4-8-14)19(23(17)13-15)21-16-9-5-2-6-10-16/h1,3-4,7-8,11-13,16,21H,2,5-6,9-10H2

InChi Info:

AuxInfo=1/0/N:1,21,2,6,20,22,3,5,19,23,12,13,10,4,11,18,14,7,8,16,17,15,9/E:(3,4)(5,6)(7,8)(9,10)/rA:23nCCCCCCCCNCCCCCNClNCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;s9;d10;s11;d12;s9s13;s7d14;s11;s8;s17;s18;s19;s20;s21;s18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₀ClN₃
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	11.3921
Area:	513.985
Solvation:	-1.4575
Coulombic:	-27.0075

Bond Count [?]

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

Chemical Properties

Molecular Weight:	325.835
H-Bond Donors:	1
H-Bond Acceptors:	1
XLogP:	5.45
LogP (Chemaxon):	5.04

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