ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6875976

Cc1c(cc(cc1[N+](=O)[O-])C(=O)OCC(=O)Nc2ccc(cc2)OC)[N+](=O)[O-]

Chemical ID:

6875976

Name [?]:

(4-methoxyphenyl)carbamoylmethyl 4-methyl-3,5-dinitro-benzoate

SMILES [?]:

Cc1c(cc(cc1[N+](=O)[O-])C(=O)OCC(=O)Nc2ccc(cc2)OC)[N+](=O)[O-]

InChi [?]:

InChI=1/C17H15N3O8/c1-10-14(19(23)24)7-11(8-15(10)20(25)26)17(22)28-9-16(21)18-12-3-5-13(27-2)6-4-12/h3-8H,9H2,1-2H3,(H,18,21)

InChi Info:

AuxInfo=1/1/N:1,25,19,23,20,22,4,6,14,2,5,18,21,3,7,15,11,17,26,8,16,12,27,28,9,10,24,13/E:(3,4)(5,6)(7,8)(14,15)(19,20)(23,24,25,26)/CRV:19.5,20.5/rA:28nCCCCCCCN+OO-COOCCONCCCCCCOCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s5;d11;s11;s13;s14;d15;s15;s17;s18;d19;s20;d21;d18s22;s21;s24;s3;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₅N₃O₈
All Atoms:	43
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	-1.42212
Area:	603.937
Solvation:	-16.5205
Coulombic:	-63.3588

Bond Count [?]

All:	29
Single:	19
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	389.316
H-Bond Donors:	1
H-Bond Acceptors:	11
XLogP:	2.38
LogP (Chemaxon):	2.8

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