ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7518761

COc1ccc(cc1OC)CCN2C(c3c(=O)c4cc(ccc4oc3C2=O)Cl)c5ccc(cc5)[N+](=O)[O-]

Chemical ID:

7518761

Name [?]:

None

SMILES [?]:

COc1ccc(cc1OC)CCN2C(c3c(=O)c4cc(ccc4oc3C2=O)Cl)c5ccc(cc5)[N+](=O)[O-]

InChi [?]:

InChI=1/C27H21ClN2O7/c1-35-21-9-3-15(13-22(21)36-2)11-12-29-24(16-4-7-18(8-5-16)30(33)34)23-25(31)19-14-17(28)6-10-20(19)37-26(23)27(29)32/h3-10,13-14,24H,11-12H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,10,5,30,34,21,31,33,4,22,11,12,7,19,6,29,20,32,18,23,3,8,15,14,16,25,26,28,13,35,17,27,36,37,2,9,24/E:(4,5)(7,8)(33,34)/CRV:30.5/rA:37cCOCCCCCCOCCCNCCCOCCCCCCOCCOClCCCCCCN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;s13;s14;s15;d16;s16;s18;d19;s20;d21;d18s22;s23;d15s24;s13s25;d26;s20;s14;s29;d30;s31;d32;d29s33;s32;d35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₁ClN₂O₇
All Atoms:	58
Heavy Atoms:	37
Chiral Atoms:	None

ZAP Information [?]

Total:	5.54531
Area:	734.897
Solvation:	-12.8271
Coulombic:	-60.4412

Bond Count [?]

All:	41
Single:	28
Double:	13
Rotors:	7
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	4.24
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