ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7690114

Cc1ccc(cc1)c2c3c([nH]n2)OC(=C(C3c4ccc(o4)c5cc(ccc5[N+](=O)[O-])Cl)C#N)N

Chemical ID:

7690114

Name [?]:

None

SMILES [?]:

Cc1ccc(cc1)c2c3c([nH]n2)OC(=C(C3c4ccc(o4)c5cc(ccc5[N+](=O)[O-])Cl)C#N)N

InChi [?]:

InChI=1/C24H16ClN5O4/c1-12-2-4-13(5-3-12)22-21-20(16(11-26)23(27)34-24(21)29-28-22)19-9-8-18(33-19)15-10-14(25)6-7-17(15)30(31)32/h2-10,20H,27H2,1H3,(H,28,29)

InChi Info:

AuxInfo=1/1/N:1,3,7,4,6,25,26,19,18,23,32,2,5,24,22,15,27,20,17,16,9,8,14,10,31,33,34,12,11,28,29,30,21,13/E:(2,3)(4,5)(31,32)/CRV:30.5/rA:34cCCCCCCCCCCNNOCCCCCCCOCCCCCCN+OO-ClCNN/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;d8s11;s10;s13;d14;s9s15;s16;d17;s18;d19;s17s20;s20;s22;d23;s24;d25;d22s26;s27;d28;s28;s24;s15;t32;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₁₆ClN₅O₄
All Atoms:	50
Heavy Atoms:	34
Chiral Atoms:	None

ZAP Information [?]

Total:	6.63572
Area:	629.762
Solvation:	-9.10834
Coulombic:	-53.2549

Bond Count [?]

All:	38
Single:	25
Double:	12
Rotors:	4
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	5.81
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