ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7696850

CCc1ccc(cc1)N2CC3=C(C2=O)C(NC(=O)N3C)c4ccc(cc4)OC

Chemical ID:

7696850

Name [?]:

None

SMILES [?]:

CCc1ccc(cc1)N2CC3=C(C2=O)C(NC(=O)N3C)c4ccc(cc4)OC

InChi [?]:

InChI=1/C22H23N3O3/c1-4-14-5-9-16(10-6-14)25-13-18-19(21(25)26)20(23-22(27)24(18)2)15-7-11-17(28-3)12-8-15/h5-12,20H,4,13H2,1-3H3,(H,23,27)

InChi Info:

AuxInfo=1/1/N:1,20,28,2,4,8,22,26,5,7,23,25,10,3,21,6,24,11,12,15,13,17,16,19,9,14,18,27/E:(5,6)(7,8)(9,10)(11,12)/rA:28cCCCCCCCCNCCCCOCNCONCCCCCCCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s9s12;d13;s12;s15;s16;d17;s11s17;s19;s15;s21;d22;s23;d24;d21s25;s24;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₃N₃O₃
All Atoms:	51
Heavy Atoms:	28
Chiral Atoms:	None

ZAP Information [?]

Total:	10.4381
Area:	584.372
Solvation:	-4.17119
Coulombic:	-54.8581

Bond Count [?]

All:	31
Single:	22
Double:	9
Rotors:	4
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	2.51
LogP (Chemaxon):	None

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