ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7707583

CC(C(=O)NN=Cc1cccc(c1)OCc2ccc(cc2)Cl)Oc3ccc(cc3)c4ccccc4

Chemical ID:

7707583

Name [?]:

None

SMILES [?]:

CC(C(=O)NN=Cc1cccc(c1)OCc2ccc(cc2)Cl)Oc3ccc(cc3)c4ccccc4

InChi [?]:

InChI=1/C29H25ClN2O3/c1-21(35-27-16-12-25(13-17-27)24-7-3-2-4-8-24)29(33)32-31-19-23-6-5-9-28(18-23)34-20-22-10-14-26(30)15-11-22/h2-19,21H,20H2,1H3,(H,32,33)

InChi Info:

AuxInfo=1/1/N:1,33,32,34,10,9,31,35,11,17,21,26,28,18,20,25,29,13,7,15,2,16,8,30,27,19,24,12,3,22,6,5,4,14,23/E:(3,4)(7,8)(10,11)(12,13)(14,15)(16,17)/rA:35cCCCONNCCCCCCCOCCCCCCCClOCCCCCCCCCCCC/rB:s1;s2;d3;s3;s5;w6;s7;s8;d9;s10;d11;d8s12;s12;s14;s15;s16;d17;s18;d19;d16s20;s19;s2;s23;s24;d25;s26;d27;d24s28;s27;s30;d31;s32;d33;d30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₂₅ClN₂O₃
All Atoms:	60
Heavy Atoms:	35
Chiral Atoms:	None

ZAP Information [?]

Total:	12.5618
Area:	775.906
Solvation:	-6.83587
Coulombic:	-38.0317

Bond Count [?]

All:	38
Single:	24
Double:	14
Rotors:	10
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	8.39
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