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Chemical ID: 6574142

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

Chemical ID:

6574142

Name [?]:

1-[(4-acetylphenyl)carbamoyl]ethyl 4-amino-3-nitro-benzoate

SMILES [?]:

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

InChi [?]:

InChI=1/C18H17N3O6/c1-10(22)12-3-6-14(7-4-12)20-17(23)11(2)27-18(24)13-5-8-15(19)16(9-13)21(25)26/h3-9,11H,19H2,1-2H3,(H,20,23)

InChi Info:

AuxInfo=1/1/N:14,1,8,10,19,7,11,20,23,12,2,9,18,6,21,22,3,16,27,5,24,13,4,17,25,26,15/E:(3,4)(6,7)(25,26)/CRV:21.5/rA:27cCCCONCCCCCCCOCOCOCCCCCCN+OO-N/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s2;s15;d16;s16;s18;d19;s20;d21;d18s22;s22;d24;s24;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₇N₃O₆
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	1

ZAP Information [?]

Total:	5.33413
Area:	600.512
Solvation:	-9.67868
Coulombic:	-75.7253

Bond Count [?]

All:	28
Single:	18
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	371.344
H-Bond Donors:	3
H-Bond Acceptors:	9
XLogP:	2.66
LogP (Chemaxon):	2.34

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