ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5974367

c1ccc(cc1)C=CCN2CCN(CC2)C(=O)c3cc4c(n3Cc5cccc(c5)Cl)cco4

Chemical ID:

5974367

Name [?]:

[6-[(3-chlorophenyl)methyl]-2-oxa-6-azabicyclo[3.3.0]octa-3,7,9-trien-7-yl]-(4-cinnamylpiperazin-1-yl)-methanone

SMILES [?]:

c1ccc(cc1)C=CCN2CCN(CC2)C(=O)c3cc4c(n3Cc5cccc(c5)Cl)cco4

InChi [?]:

InChI=1/C27H26ClN3O2/c28-23-10-4-8-22(18-23)20-31-24-11-17-33-26(24)19-25(31)27(32)30-15-13-29(14-16-30)12-5-9-21-6-2-1-3-7-21/h1-11,17-19H,12-16,20H2

InChi Info:

AuxInfo=1/0/N:1,2,6,26,8,3,5,25,7,27,31,9,11,15,12,14,32,29,19,23,4,24,28,21,18,20,16,30,10,13,22,17,33/E:(2,3)(6,7)(13,14)(15,16)/rA:33nCCCCCCCCCNCCNCCCOCCCCNCCCCCCCClCCO/rB:s1;d2;s3;d4;d1s5;s4;w7;s8;s9;s10;s11;s12;s13;s10s14;s13;d16;s16;d18;s19;d20;s18s21;s22;s23;s24;d25;s26;d27;d24s28;s28;s21;d31;s20s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₆ClN₃O₂
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	13.4348
Area:	688.885
Solvation:	-3.78735
Coulombic:	-40.1221

Bond Count [?]

All:	37
Single:	26
Double:	11
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	459.967
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	5.35
LogP (Chemaxon):	5.58

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