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Chemical ID: 7288191

CNc1ccc(cc1[N+](=O)[O-])C(=O)OCC(=O)Nc2ccc(c(c2)OC)OC

Chemical ID:

7288191

Name [?]:

(3,4-dimethoxyphenyl)carbamoylmethyl 4-methylamino-3-nitro-benzoate

SMILES [?]:

CNc1ccc(cc1[N+](=O)[O-])C(=O)OCC(=O)Nc2ccc(c(c2)OC)OC

InChi [?]:

InChI=1/C18H19N3O7/c1-19-13-6-4-11(8-14(13)21(24)25)18(23)28-10-17(22)20-12-5-7-15(26-2)16(9-12)27-3/h4-9,19H,10H2,1-3H3,(H,20,22)

InChi Info:

AuxInfo=1/1/N:1,28,26,5,20,4,21,7,24,15,6,19,3,8,22,23,16,12,2,18,9,17,13,10,11,27,25,14/E:(24,25)/CRV:21.5/rA:28nCNCCCCCCN+OO-COOCCONCCCCCCOCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s9;s6;d12;s12;s14;s15;d16;s16;s18;s19;d20;s21;d22;d19s23;s23;s25;s22;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₉N₃O₇
All Atoms:	47
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	3.36707
Area:	622.666
Solvation:	-12.1996
Coulombic:	-76.6713

Bond Count [?]

All:	29
Single:	20
Double:	9
Rotors:	10
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	389.359
H-Bond Donors:	2
H-Bond Acceptors:	10
XLogP:	2.32
LogP (Chemaxon):	2.35

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