ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5752906

c1ccc2c(c1)c(c3c(n2)C(=Cc4cccc(c4)[N+](=O)[O-])CCC3)C(=O)OCC(=O)N5CCOCC5

Chemical ID:

5752906

Name [?]:

morpholinocarbonylmethyl 4-[(3-nitrophenyl)methylene]-2,3-dihydro-1H-acridine-9-carboxylate

SMILES [?]:

c1ccc2c(c1)c(c3c(n2)C(=Cc4cccc(c4)[N+](=O)[O-])CCC3)C(=O)OCC(=O)N5CCOCC5

InChi [?]:

InChI=1/C27H25N3O6/c31-24(29-11-13-35-14-12-29)17-36-27(32)25-21-8-1-2-10-23(21)28-26-19(6-4-9-22(25)26)15-18-5-3-7-20(16-18)30(33)34/h1-3,5,7-8,10,15-16H,4,6,9,11-14,17H2

InChi Info:

AuxInfo=1/0/N:1,2,15,23,14,22,16,6,24,3,32,36,33,35,12,18,28,13,11,17,5,8,4,29,7,9,25,10,31,19,30,26,20,21,34,27/E:(11,12)(13,14)(33,34)/CRV:30.5/rA:36nCCCCCCCCCNCCCCCCCCN+OO-CCCCOOCCONCCOCC/rB:s1;d2;s3;s4;d1s5;d5;s7;d8;d4s9;s9;w11;s12;s13;d14;s15;d16;d13s17;s17;d19;s19;s11;s22;s8s23;s7;d25;s25;s27;s28;d29;s29;s31;s32;s33;s34;s31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₅N₃O₆
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	6.69939
Area:	684.595
Solvation:	-10.4155
Coulombic:	-62.4386

Bond Count [?]

All:	40
Single:	28
Double:	12
Rotors:	7
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	487.504
H-Bond Donors:	0
H-Bond Acceptors:	8
XLogP:	3.43
LogP (Chemaxon):	3.59

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