ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 3861716

Chemical ID:

3861716

Name [?]:

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

SMILES [?]:

COc1cccc(c1OC)c2c(n3ccccc3n2)NC4CCCCC4

InChi [?]:

InChI=1/C21H25N3O2/c1-25-17-12-8-11-16(20(17)26-2)19-21(22-15-9-4-3-5-10-15)24-14-7-6-13-18(24)23-19/h6-8,11-15,22H,3-5,9-10H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,10,24,23,25,16,15,5,22,26,6,4,17,14,21,7,3,18,11,8,12,20,19,13,2,9/E:(4,5)(9,10)/rA:26nCOCCCCCCOCCCNCCCCCNNCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;d11;s12;s13;d14;s15;d16;s13s17;s11d18;s12;s20;s21;s22;s23;s24;s21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₅N₃O₂
All Atoms:	26
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	8.92375
Area:	538.683
Solvation:	-4.54333
Coulombic:	-39.5259

Bond Count [?]

All:	29
Single:	22
Double:	7
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	351.442
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	4.47
LogP (Chemaxon):	4.02

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value