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Chemical ID: 5116547

Chemical ID:

5116547

Name [?]:

N-(4-benzyl-2-nitro-phenyl)acetamide

SMILES [?]:

CC(=O)Nc1ccc(cc1[N+](=O)[O-])Cc2ccccc2

InChi [?]:

InChI=1/C15H14N2O3/c1-11(18)16-14-8-7-13(10-15(14)17(19)20)9-12-5-3-2-4-6-12/h2-8,10H,9H2,1H3,(H,16,18)

InChi Info:

AuxInfo=1/1/N:1,18,17,19,16,20,7,6,14,9,2,15,8,5,10,4,11,3,12,13/E:(3,4)(5,6)(19,20)/CRV:17.5/rA:20nCCONCCCCCCN+OO-CCCCCCC/rB:s1;d2;s2;s4;s5;d6;s7;d8;d5s9;s10;d11;s11;s8;s14;s15;d16;s17;d18;d15s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₄N₂O₃
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	5.22092
Area:	461.46
Solvation:	-6.31559
Coulombic:	-34.8378

Bond Count [?]

All:	21
Single:	13
Double:	8
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	270.283
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	3.65
LogP (Chemaxon):	3.41

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value