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Chemical ID: 7330761

CC(C(=O)Nc1ccc2c(c1)OCO2)OC(=O)c3ccc(c(c3)[N+](=O)[O-])N4CCOCC4

Chemical ID:

7330761

Name [?]:

1-(benzo[1,3]dioxol-5-ylcarbamoyl)ethyl 4-morpholino-3-nitro-benzoate

SMILES [?]:

CC(C(=O)Nc1ccc2c(c1)OCO2)OC(=O)c3ccc(c(c3)[N+](=O)[O-])N4CCOCC4

InChi [?]:

InChI=1/C21H21N3O8/c1-13(20(25)22-15-3-5-18-19(11-15)31-12-30-18)32-21(26)14-2-4-16(17(10-14)24(27)28)23-6-8-29-9-7-23/h2-5,10-11,13H,6-9,12H2,1H3,(H,22,25)

InChi Info:

AuxInfo=1/1/N:1,19,7,20,8,28,32,29,31,23,11,13,2,18,6,21,22,9,10,3,16,5,27,24,4,17,25,26,30,14,12,15/E:(6,7)(8,9)(27,28)/CRV:24.5/rA:32cCCCONCCCCCCOCOOCOCCCCCCN+OO-NCCOCC/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;d6s10;s10;s12;s9s13;s2;s15;d16;s16;s18;d19;s20;d21;d18s22;s22;d24;s24;s21;s27;s28;s29;s30;s27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₁N₃O₈
All Atoms:	53
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	3.8382
Area:	659.528
Solvation:	-12.65
Coulombic:	-80.2386

Bond Count [?]

All:	35
Single:	26
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	443.407
H-Bond Donors:	1
H-Bond Acceptors:	11
XLogP:	2.56
LogP (Chemaxon):	2.77

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