ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6876874

Cc1ccc2c(c1)c(=Nc3ccc(cc3)OC(=O)c4ccc(cc4)[N+](=O)[O-])cc(o2)c5ccc(cc5)OC

Chemical ID:

6876874

Name [?]:

[4-[2-(4-methoxyphenyl)-6-methyl-chromen-4-ylidene]aminophenyl] 4-nitrobenzoate

SMILES [?]:

Cc1ccc2c(c1)c(=Nc3ccc(cc3)OC(=O)c4ccc(cc4)[N+](=O)[O-])cc(o2)c5ccc(cc5)OC

InChi [?]:

InChI=1/C30H22N2O6/c1-19-3-16-28-26(17-19)27(18-29(38-28)20-6-12-24(36-2)13-7-20)31-22-8-14-25(15-9-22)37-30(33)21-4-10-23(11-5-21)32(34)35/h3-18H,1-2H3

InChi Info:

AuxInfo=1/0/N:1,38,3,20,24,32,36,11,15,21,23,33,35,12,14,4,7,28,2,31,19,10,22,34,13,6,8,5,29,17,9,25,18,26,27,37,16,30/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(34,35)/CRV:32.5/rA:38nCCCCCCCCNCCCCCCOCOCCCCCCN+OO-CCOCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;w8;s9;s10;d11;s12;d13;d10s14;s13;s16;d17;s17;s19;d20;s21;d22;d19s23;s22;d25;s25;s8;d28;s5s29;s29;s31;d32;s33;d34;d31s35;s34;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₀H₂₂N₂O₆
All Atoms:	60
Heavy Atoms:	38
Chiral Atoms:	0

ZAP Information [?]

Total:	8.96057
Area:	773.053
Solvation:	-10.3658
Coulombic:	-52.6746

Bond Count [?]

All:	42
Single:	26
Double:	16
Rotors:	7
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	506.506
H-Bond Donors:	0
H-Bond Acceptors:	7
XLogP:	6.91
LogP (Chemaxon):	7.54

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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