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Chemical ID: 7021002

CCOc1cc(ccc1O)C=NNC(=O)CCCNC(=O)c2cccc(c2)[N+](=O)[O-]

Chemical ID:

7021002

Name [?]:

N-[3-[(3-ethoxy-4-hydroxy-phenyl)methyleneaminocarbamoyl]propyl]-3-nitro-benzamide

SMILES [?]:

CCOc1cc(ccc1O)C=NNC(=O)CCCNC(=O)c2cccc(c2)[N+](=O)[O-]

InChi [?]:

InChI=1/C20H22N4O6/c1-2-30-18-11-14(8-9-17(18)25)13-22-23-19(26)7-4-10-21-20(27)15-5-3-6-16(12-15)24(28)29/h3,5-6,8-9,11-13,25H,2,4,7,10H2,1H3,(H,21,27)(H,23,26)

InChi Info:

AuxInfo=1/1/N:1,2,24,17,23,25,16,7,8,18,5,27,11,6,22,26,9,4,14,20,19,12,13,28,10,15,21,29,30,3/E:(28,29)/CRV:24.5/rA:30nCCOCCCCCCOCNNCOCCCNCOCCCCCCN+OO-/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s6;w11;s12;s13;d14;s14;s16;s17;s18;s19;d20;s20;s22;d23;s24;d25;d22s26;s26;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₂N₄O₆
All Atoms:	52
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	4.63276
Area:	705.402
Solvation:	-13.0023
Coulombic:	-72.3583

Bond Count [?]

All:	31
Single:	21
Double:	10
Rotors:	12
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	414.412
H-Bond Donors:	3
H-Bond Acceptors:	10
XLogP:	3.38
LogP (Chemaxon):	2.36

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

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Chemical Mix	Source	External ID	Descriptor	Value