ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7519031

C=CCN1C(c2c(=O)c3cc(ccc3oc2C1=O)Cl)c4cccc(c4)OCc5ccccc5

Chemical ID:

7519031

Name [?]:

None

SMILES [?]:

C=CCN1C(c2c(=O)c3cc(ccc3oc2C1=O)Cl)c4cccc(c4)OCc5ccccc5

InChi [?]:

InChI=1/C27H20ClNO4/c1-2-13-29-24(18-9-6-10-20(14-18)32-16-17-7-4-3-5-8-17)23-25(30)21-15-19(28)11-12-22(21)33-26(23)27(29)31/h2-12,14-15,24H,1,13,16H2

InChi Info:

AuxInfo=1/0/N:1,2,31,30,32,22,29,33,21,23,12,13,3,25,10,27,28,20,11,24,9,14,6,5,7,16,17,19,4,8,18,26,15/E:(4,5)(7,8)/rA:33cCCCNCCCOCCCCCCOCCOClCCCCCCOCCCCCCC/rB:d1;s2;s3;s4;s5;s6;d7;s7;s9;d10;s11;d12;d9s13;s14;d6s15;s4s16;d17;s11;s5;s20;d21;s22;d23;d20s24;s24;s26;s27;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₀ClNO₄
All Atoms:	53
Heavy Atoms:	33
Chiral Atoms:	None

ZAP Information [?]

Total:	11.9233
Area:	667.76
Solvation:	-4.77075
Coulombic:	-45.8083

Bond Count [?]

All:	37
Single:	24
Double:	13
Rotors:	6
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	5.28
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