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Chemical ID: 6002088

Cc1cc(no1)NC(=O)CN(CCOC)C(=O)c2ccc(cc2Cl)[N+](=O)[O-]

Chemical ID:

6002088

Name [?]:

2-chloro-N-(2-methoxyethyl)-N-[(5-methylisoxazol-3-yl)carbamoylmethyl]-4-nitro-benzamide

SMILES [?]:

Cc1cc(no1)NC(=O)CN(CCOC)C(=O)c2ccc(cc2Cl)[N+](=O)[O-]

InChi [?]:

InChI=1/C16H17ClN4O6/c1-10-7-14(19-27-10)18-15(22)9-20(5-6-26-2)16(23)12-4-3-11(21(24)25)8-13(12)17/h3-4,7-8H,5-6,9H2,1-2H3,(H,18,19,22)

InChi Info:

AuxInfo=1/1/N:1,15,20,19,12,13,3,22,10,2,21,18,23,4,8,16,24,7,5,11,25,9,17,26,27,14,6/E:(24,25)/CRV:21.5/rA:27nCCCCNONCOCNCCOCCOCCCCCCClN+OO-/rB:s1;d2;s3;d4;s2s5;s4;s7;d8;s8;s10;s11;s12;s13;s14;s11;d16;s16;s18;d19;s20;d21;d18s22;s23;s21;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₇ClN₄O₆
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	2.30849
Area:	599.117
Solvation:	-12.6694
Coulombic:	-56.1079

Bond Count [?]

All:	28
Single:	20
Double:	8
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	396.782
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	1.79
LogP (Chemaxon):	1.8

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