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Chemical ID: 3860603

Chemical ID:

3860603

Name [?]:

8-(4-chlorophenyl)-N-cyclohexyl-5-methyl-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-amine

SMILES [?]:

Cc1cccn2c1nc(c2NC3CCCCC3)c4ccc(cc4)Cl

InChi [?]:

InChI=1/C20H22ClN3/c1-14-6-5-13-24-19(14)23-18(15-9-11-16(21)12-10-15)20(24)22-17-7-3-2-4-8-17/h5-6,9-13,17,22H,2-4,7-8H2,1H3

InChi Info:

AuxInfo=1/0/N:1,15,14,16,4,3,13,17,19,23,20,22,5,2,18,21,12,9,7,10,24,11,8,6/E:(3,4)(7,8)(9,10)(11,12)/rA:24nCCCCCNCNCCNCCCCCCCCCCCCCl/rB:s1;d2;s3;d4;s5;s2s6;d7;s8;s6d9;s10;s11;s12;s13;s14;s15;s12s16;s9;s18;d19;s20;d21;d18s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₂ClN₃
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	11.9399
Area:	536.087
Solvation:	-1.46225
Coulombic:	-26.8617

Bond Count [?]

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

Chemical Properties

Molecular Weight:	339.862
H-Bond Donors:	1
H-Bond Acceptors:	1
XLogP:	5.68
LogP (Chemaxon):	5.51

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