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Chemical ID: 7061829

c1cc(ccc1c2ccc(o2)C(=O)Nc3ccc(cc3)C(=O)OCC4CCCO4)[N+](=O)[O-]

Chemical ID:

7061829

Name [?]:

tetrahydrofuran-2-ylmethyl 4-[[5-(4-nitrophenyl)-2-furyl]carbonylamino]benzoate

SMILES [?]:

c1cc(ccc1c2ccc(o2)C(=O)Nc3ccc(cc3)C(=O)OCC4CCCO4)[N+](=O)[O-]

InChi [?]:

InChI=1/C23H20N2O7/c26-22(21-12-11-20(32-21)15-5-9-18(10-6-15)25(28)29)24-17-7-3-16(4-8-17)23(27)31-14-19-2-1-13-30-19/h3-12,19H,1-2,13-14H2,(H,24,26)

InChi Info:

AuxInfo=1/1/N:27,26,17,19,1,5,16,20,2,4,8,9,28,24,6,18,15,3,25,7,10,12,21,14,30,13,22,31,32,29,23,11/E:(3,4)(5,6)(7,8)(9,10)(28,29)/CRV:25.5/rA:32cCCCCCCCCCCOCONCCCCCCCOOCCCCCON+OO-/rB:s1;d2;s3;d4;d1s5;s6;d7;s8;d9;s7s10;s10;d12;s12;s14;s15;d16;s17;d18;d15s19;s18;d21;s21;s23;s24;s25;s26;s27;s25s28;s3;d30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₀N₂O₇
All Atoms:	52
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	6.93496
Area:	696.307
Solvation:	-10.4727
Coulombic:	-70.1157

Bond Count [?]

All:	35
Single:	24
Double:	11
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	436.414
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	3.7
LogP (Chemaxon):	3.23

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