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Chemical ID: 7402950

CN(Cc1ccccc1)Cc2c(ccc3c2OC(=Cc4ccc(cc4)[N+](=O)[O-])C3=O)O

Chemical ID:

7402950

Name [?]:

7-[(benzyl-methyl-amino)methyl]-6-hydroxy-2-[(4-nitrophenyl)methylene]benzofuran-3-one

SMILES [?]:

CN(Cc1ccccc1)Cc2c(ccc3c2OC(=Cc4ccc(cc4)[N+](=O)[O-])C3=O)O

InChi [?]:

InChI=1/C24H20N2O5/c1-25(14-17-5-3-2-4-6-17)15-20-21(27)12-11-19-23(28)22(31-24(19)20)13-16-7-9-18(10-8-16)26(29)30/h2-13,27H,14-15H2,1H3

InChi Info:

AuxInfo=1/0/N:1,7,6,8,5,9,21,25,22,24,14,13,19,3,10,20,4,23,15,11,12,18,29,16,2,26,31,30,27,28,17/E:(3,4)(5,6)(7,8)(9,10)(29,30)/CRV:26.5/rA:31cCNCCCCCCCCCCCCCCOCCCCCCCCN+OO-COO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s2;s10;s11;d12;s13;d14;d11s15;s16;s17;w18;s19;s20;d21;s22;d23;d20s24;s23;d26;s26;s15s18;d29;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₀N₂O₅
All Atoms:	51
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	7.00693
Area:	630.08
Solvation:	-8.74507
Coulombic:	-52.6476

Bond Count [?]

All:	34
Single:	22
Double:	12
Rotors:	6
Chiral:	1
Rigid Segments:	5

Chemical Properties

Molecular Weight:	416.426
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	4.46
LogP (Chemaxon):	4.66

Name Annotations

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

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