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Chemical ID: 6995860

c1ccc(c(c1)C=NNC(=O)CCCCCNC(=O)c2ccccc2Br)[N+](=O)[O-]

Chemical ID:

6995860

Name [?]:

2-bromo-N-[5-[(2-nitrophenyl)methyleneaminocarbamoyl]pentyl]benzamide

SMILES [?]:

c1ccc(c(c1)C=NNC(=O)CCCCCNC(=O)c2ccccc2Br)[N+](=O)[O-]

InChi [?]:

InChI=1/C20H21BrN4O4/c21-17-10-5-4-9-16(17)20(27)22-13-7-1-2-12-19(26)24-23-14-15-8-3-6-11-18(15)25(28)29/h3-6,8-11,14H,1-2,7,12-13H2,(H,22,27)(H,24,26)

InChi Info:

AuxInfo=1/1/N:14,13,1,22,23,2,15,6,21,24,3,12,16,7,5,20,25,4,10,18,26,17,8,9,27,11,19,28,29/E:(28,29)/CRV:25.5/rA:29nCCCCCCCNNCOCCCCCNCOCCCCCCBrN+OO-/rB:s1;d2;s3;d4;d1s5;s5;w7;s8;s9;d10;s10;s12;s13;s14;s15;s16;s17;d18;s18;s20;d21;s22;d23;d20s24;s25;s4;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₁BrN₄O₄
All Atoms:	50
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	8.70537
Area:	687.714
Solvation:	-8.48748
Coulombic:	-54.4985

Bond Count [?]

All:	30
Single:	20
Double:	10
Rotors:	12
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	461.309
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	4.97
LogP (Chemaxon):	4.14

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