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Chemical ID: 5428839

c1ccc2cc(ccc2c1)NC(=O)COC(=O)c3ccc(c(c3)[N+](=O)[O-])N4CCOCC4

Chemical ID:

5428839

Name [?]:

2-naphthylcarbamoylmethyl 4-morpholino-3-nitro-benzoate

SMILES [?]:

c1ccc2cc(ccc2c1)NC(=O)COC(=O)c3ccc(c(c3)[N+](=O)[O-])N4CCOCC4

InChi [?]:

InChI=1/C23H21N3O6/c27-22(24-19-7-5-16-3-1-2-4-17(16)13-19)15-32-23(28)18-6-8-20(21(14-18)26(29)30)25-9-11-31-12-10-25/h1-8,13-14H,9-12,15H2,(H,24,27)

InChi Info:

AuxInfo=1/1/N:1,2,10,3,8,19,7,20,28,32,29,31,5,23,14,9,4,18,6,21,22,12,16,11,27,24,13,17,25,26,30,15/E:(9,10)(11,12)(29,30)/CRV:26.5/rA:32nCCCCCCCCCCNCOCOCOCCCCCCN+OO-NCCOCC/rB:s1;d2;s3;s4;d5;s6;d7;d4s8;d1s9;s6;s11;d12;s12;s14;s15;d16;s16;s18;d19;s20;d21;d18s22;s22;d24;s24;s21;s27;s28;s29;s30;s27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₁N₃O₆
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	5.0006
Area:	662.082
Solvation:	-11.5515
Coulombic:	-65.3547

Bond Count [?]

All:	35
Single:	24
Double:	11
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	435.429
H-Bond Donors:	1
H-Bond Acceptors:	9
XLogP:	3.54
LogP (Chemaxon):	3.55

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