ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6398312

Chemical ID:

6398312

Name [?]:

5-chloro-N-isopropyl-2-nitro-benzamide

SMILES [?]:

CC(C)NC(=O)c1cc(ccc1[N+](=O)[O-])Cl

InChi [?]:

InChI=1/C10H11ClN2O3/c1-6(2)12-10(14)8-5-7(11)3-4-9(8)13(15)16/h3-6H,1-2H3,(H,12,14)

InChi Info:

AuxInfo=1/1/N:1,3,10,11,8,2,9,7,12,5,16,4,13,6,14,15/E:(1,2)(15,16)/CRV:13.5/rA:16nCCCNCOCCCCCCN+OO-Cl/rB:s1;s2;s2;s4;d5;s5;s7;d8;s9;d10;d7s11;s12;d13;s13;s9;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₀H₁₁ClN₂O₃
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	1.73247
Area:	413.576
Solvation:	-8.60693
Coulombic:	-29.8821

Bond Count [?]

All:	16
Single:	11
Double:	5
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	242.659
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	2.7
LogP (Chemaxon):	2.17

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