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Chemical ID: 4525988

c1cc(cc(c1)[N+](=O)[O-])C(=O)COC(=O)c2ccc(cc2)N3C(=O)C4CC=CCC4C3=O

Chemical ID:

4525988

Name [?]:

[2-(3-nitrophenyl)-2-oxo-ethyl] 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate

SMILES [?]:

c1cc(cc(c1)[N+](=O)[O-])C(=O)COC(=O)c2ccc(cc2)N3C(=O)C4CC=CCC4C3=O

InChi [?]:

InChI=1/C23H18N2O7/c26-20(15-4-3-5-17(12-15)25(30)31)13-32-23(29)14-8-10-16(11-9-14)24-21(27)18-6-1-2-7-19(18)22(24)28/h1-5,8-12,18-19H,6-7,13H2

InChi Info:

AuxInfo=1/0/N:27,28,1,2,6,26,29,17,21,18,20,4,12,16,3,19,5,25,30,10,23,31,14,22,7,11,24,32,15,8,9,13/E:(1,2)(6,7)(8,9)(10,11)(18,19)(21,22)(27,28)(30,31)/CRV:25.5/rA:32cCCCCCCN+OO-COCOCOCCCCCCNCOCCCCCCCO/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;d10;s10;s12;s13;d14;s14;s16;d17;s18;d19;d16s20;s19;s22;d23;s23;s25;s26;d27;s28;s25s29;s22s30;d31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₈N₂O₇
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	2

ZAP Information [?]

Total:	6.14596
Area:	661.401
Solvation:	-10.3891
Coulombic:	-63.5159

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	434.398
H-Bond Donors:	0
H-Bond Acceptors:	9
XLogP:	2.64
LogP (Chemaxon):	2.57

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