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Chemical ID: 6859644

Cc1c(cc(cc1[N+](=O)[O-])C(=O)Oc2ccc(cc2OC)C=C(C#N)C(=O)NCC=C)[N+](=O)[O-]

Chemical ID:

6859644

Name [?]:

[4-[2-(allylcarbamoyl)-2-cyano-vinyl]-2-methoxy-phenyl] 4-methyl-3,5-dinitro-benzoate

SMILES [?]:

Cc1c(cc(cc1[N+](=O)[O-])C(=O)Oc2ccc(cc2OC)C=C(C#N)C(=O)NCC=C)[N+](=O)[O-]

InChi [?]:

InChI=1/C22H18N4O8/c1-4-7-24-21(27)16(12-23)8-14-5-6-19(20(9-14)33-3)34-22(28)15-10-17(25(29)30)13(2)18(11-15)26(31)32/h4-6,8-11H,1,7H2,2-3H3,(H,24,27)

InChi Info:

AuxInfo=1/1/N:31,1,21,30,16,15,29,22,18,4,6,24,2,17,5,23,3,7,14,19,26,11,25,28,32,8,27,12,33,34,9,10,20,13/E:(10,11)(17,18)(25,26)(29,30,31,32)/CRV:25.5,26.5/rA:34nCCCCCCCN+OO-COOCCCCCCOCCCCNCONCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s5;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s20;s17;w22;s23;t24;s23;d26;s26;s28;s29;d30;s3;d32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₈N₄O₈
All Atoms:	52
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	1.93664
Area:	713.631
Solvation:	-15.9041
Coulombic:	-70.8453

Bond Count [?]

All:	35
Single:	22
Double:	12
Rotors:	11
Chiral:	1
Rigid Segments:	10

Chemical Properties

Molecular Weight:	466.4
H-Bond Donors:	1
H-Bond Acceptors:	12
XLogP:	3.45
LogP (Chemaxon):	3.47

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value