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Chemical ID: 7425610

c1ccc(cc1)C2Cc3cc(ccc3C(=O)O2)C(=O)Nc4cccc(c4)[N+](=O)[O-]

Chemical ID:

7425610

Name [?]:

N-(3-nitrophenyl)-1-oxo-3-phenyl-isochroman-6-carboxamide

SMILES [?]:

c1ccc(cc1)C2Cc3cc(ccc3C(=O)O2)C(=O)Nc4cccc(c4)[N+](=O)[O-]

InChi [?]:

InChI=1/C22H16N2O5/c25-21(23-17-7-4-8-18(13-17)24(27)28)15-9-10-19-16(11-15)12-20(29-22(19)26)14-5-2-1-3-6-14/h1-11,13,20H,12H2,(H,23,25)

InChi Info:

AuxInfo=1/1/N:1,2,6,23,3,5,22,24,12,13,10,8,26,4,11,9,21,25,14,7,18,15,20,27,19,16,28,29,17/E:(2,3)(5,6)(27,28)/CRV:24.5/rA:29cCCCCCCCCCCCCCCCOOCONCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;d12;d9s13;s14;d15;s7s15;s11;d18;s18;s20;s21;d22;s23;d24;d21s25;s25;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₆N₂O₅
All Atoms:	45
Heavy Atoms:	29
Chiral Atoms:	1

ZAP Information [?]

Total:	5.95364
Area:	605.252
Solvation:	-9.17765
Coulombic:	-54.0055

Bond Count [?]

All:	32
Single:	20
Double:	12
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	388.373
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	4.36
LogP (Chemaxon):	4.43

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value