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Chemical ID: 5282874

Cc1c(c(=O)c2ccc(cc2o1)OC(=O)c3ccc(cc3)[N+](=O)[O-])c4ccc(cc4)Cl

Chemical ID:

5282874

Name [?]:

[3-(4-chlorophenyl)-2-methyl-4-oxo-chromen-7-yl] 4-nitrobenzoate

SMILES [?]:

Cc1c(c(=O)c2ccc(cc2o1)OC(=O)c3ccc(cc3)[N+](=O)[O-])c4ccc(cc4)Cl

InChi [?]:

InChI=1/C23H14ClNO6/c1-13-21(14-2-6-16(24)7-3-14)22(26)19-11-10-18(12-20(19)30-13)31-23(27)15-4-8-17(9-5-15)25(28)29/h2-12H,1H3

InChi Info:

AuxInfo=1/0/N:1,26,30,17,21,27,29,18,20,8,7,10,2,25,16,28,19,9,6,11,3,4,14,31,22,5,15,23,24,12,13/E:(2,3)(4,5)(6,7)(8,9)(28,29)/CRV:25.5/rA:31nCCCCOCCCCCCOOCOCCCCCCN+OO-CCCCCCCl/rB:s1;d2;s3;d4;s4;s6;d7;s8;d9;d6s10;s2s11;s9;s13;d14;s14;s16;d17;s18;d19;d16s20;s19;d22;s22;s3;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₄ClNO₆
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	7.62039
Area:	654.722
Solvation:	-8.74766
Coulombic:	-48.2796

Bond Count [?]

All:	34
Single:	21
Double:	13
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	435.813
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	5.67
LogP (Chemaxon):	5.57

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