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Chemical ID: 6576026

CC(C(=O)Nc1ccc(cc1)NC(=O)C)OC(=O)c2ccc(c(c2)[N+](=O)[O-])N3CCOCC3

Chemical ID:

6576026

Name [?]:

1-[(4-acetamidophenyl)carbamoyl]ethyl 4-morpholino-3-nitro-benzoate

SMILES [?]:

CC(C(=O)Nc1ccc(cc1)NC(=O)C)OC(=O)c2ccc(c(c2)[N+](=O)[O-])N3CCOCC3

InChi [?]:

InChI=1/C22H24N4O7/c1-14(21(28)24-18-6-4-17(5-7-18)23-15(2)27)33-22(29)16-3-8-19(20(13-16)26(30)31)25-9-11-32-12-10-25/h3-8,13-14H,9-12H2,1-2H3,(H,23,27)(H,24,28)

InChi Info:

AuxInfo=1/1/N:1,15,20,8,10,7,11,21,29,33,30,32,24,2,13,19,9,6,22,23,3,17,12,5,28,25,14,4,18,26,27,31,16/E:(4,5)(6,7)(9,10)(11,12)(30,31)/CRV:26.5/rA:33cCCCONCCCCCCNCOCOCOCCCCCCN+OO-NCCOCC/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;d6s10;s9;s12;d13;s13;s2;s16;d17;s17;s19;d20;s21;d22;d19s23;s23;d25;s25;s22;s28;s29;s30;s31;s28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₄N₄O₇
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	5.01741
Area:	697.647
Solvation:	-12.4238
Coulombic:	-83.089

Bond Count [?]

All:	35
Single:	25
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	456.449
H-Bond Donors:	2
H-Bond Acceptors:	11
XLogP:	1.63
LogP (Chemaxon):	2.41

Name Annotations

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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