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Chemical ID: 7479247

c1ccc(cc1)COc2ccc(cc2)C(=O)NN=Cc3ccc(c(c3)[N+](=O)[O-])Cl

Chemical ID:

7479247

Name [?]:

4-benzyloxy-N-[(4-chloro-3-nitro-phenyl)methyleneamino]benzamide

SMILES [?]:

c1ccc(cc1)COc2ccc(cc2)C(=O)NN=Cc3ccc(c(c3)[N+](=O)[O-])Cl

InChi [?]:

InChI=1/C21H16ClN3O4/c22-19-11-6-16(12-20(19)25(27)28)13-23-24-21(26)17-7-9-18(10-8-17)29-14-15-4-2-1-3-5-15/h1-13H,14H2,(H,24,26)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,5,21,11,13,10,14,22,25,19,7,4,20,12,9,23,24,15,29,18,17,26,16,27,28,8/E:(2,3)(4,5)(7,8)(9,10)(27,28)/CRV:25.5/rA:29nCCCCCCCOCCCCCCCONNCCCCCCCN+OO-Cl/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;d12;d9s13;s12;d15;s15;s17;w18;s19;s20;d21;s22;d23;d20s24;s24;d26;s26;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₆ClN₃O₄
All Atoms:	45
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	5.60522
Area:	654.968
Solvation:	-10.769
Coulombic:	-39.0203

Bond Count [?]

All:	31
Single:	19
Double:	12
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	409.822
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	6.01
LogP (Chemaxon):	5.24

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