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Chemical ID: 5443712

CCC(C)c1ccccc1NC(=O)COC(=O)c2ccc(cc2Cl)[N+](=O)[O-]

Chemical ID:

5443712

Name [?]:

(2-sec-butylphenyl)carbamoylmethyl 2-chloro-4-nitro-benzoate

SMILES [?]:

CCC(C)c1ccccc1NC(=O)COC(=O)c2ccc(cc2Cl)[N+](=O)[O-]

InChi [?]:

InChI=1/C19H19ClN2O5/c1-3-12(2)14-6-4-5-7-17(14)21-18(23)11-27-19(24)15-9-8-13(22(25)26)10-16(15)20/h4-10,12H,3,11H2,1-2H3,(H,21,23)

InChi Info:

AuxInfo=1/1/N:1,4,2,7,8,6,9,20,19,22,14,3,21,5,18,23,10,12,16,24,11,25,13,17,26,27,15/E:(25,26)/CRV:22.5/rA:27cCCCCCCCCCCNCOCOCOCCCCCCClN+OO-/rB:s1;s2;s3;s3;s5;d6;s7;d8;d5s9;s10;s11;d12;s12;s14;s15;d16;s16;s18;d19;s20;d21;d18s22;s23;s21;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₉ClN₂O₅
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	1

ZAP Information [?]

Total:	6.44956
Area:	622.634
Solvation:	-9.11629
Coulombic:	-51.6534

Bond Count [?]

All:	28
Single:	19
Double:	9
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	390.817
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	4.85
LogP (Chemaxon):	4.09

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