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Chemical ID: 6645712

CC(C(=O)NN=Cc1ccc(cc1)OCc2ccccc2)Oc3ccc(cc3)[N+](=O)[O-]

Chemical ID:

6645712

Name [?]:

N-[(4-benzyloxyphenyl)methyleneamino]-2-(4-nitrophenoxy)-propanamide

SMILES [?]:

CC(C(=O)NN=Cc1ccc(cc1)OCc2ccccc2)Oc3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C23H21N3O5/c1-17(31-22-13-9-20(10-14-22)26(28)29)23(27)25-24-15-18-7-11-21(12-8-18)30-16-19-5-3-2-4-6-19/h2-15,17H,16H2,1H3,(H,25,27)

InChi Info:

AuxInfo=1/1/N:1,19,18,20,17,21,9,13,25,27,10,12,24,28,7,15,2,8,16,26,11,23,3,6,5,29,4,30,31,14,22/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(28,29)/CRV:26.5/rA:31cCCCONNCCCCCCCOCCCCCCCOCCCCCCN+OO-/rB:s1;s2;d3;s3;s5;w6;s7;s8;d9;s10;d11;d8s12;s11;s14;s15;s16;d17;s18;d19;d16s20;s2;s22;s23;d24;s25;d26;d23s27;s26;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₁N₃O₅
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	4.86068
Area:	686.162
Solvation:	-12.2934
Coulombic:	-46.107

Bond Count [?]

All:	33
Single:	21
Double:	12
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	419.43
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	5.6
LogP (Chemaxon):	5.03

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