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Chemical ID: 5796831

COc1ccc(cc1[N+](=O)[O-])C=NNC(=O)CNC(=O)c2ccc(cc2)Cl

Chemical ID:

5796831

Name [?]:

4-chloro-N-[(4-methoxy-3-nitro-phenyl)methyleneaminocarbamoylmethyl]benzamide

SMILES [?]:

COc1ccc(cc1[N+](=O)[O-])C=NNC(=O)CNC(=O)c2ccc(cc2)Cl

InChi [?]:

InChI=1/C17H15ClN4O5/c1-27-15-7-2-11(8-14(15)22(25)26)9-20-21-16(23)10-19-17(24)12-3-5-13(18)6-4-12/h2-9H,10H2,1H3,(H,19,24)(H,21,23)

InChi Info:

AuxInfo=1/1/N:1,5,22,26,23,25,4,7,12,17,6,21,24,8,3,15,19,27,18,13,14,9,16,20,10,11,2/E:(3,4)(5,6)(25,26)/CRV:22.5/rA:27nCOCCCCCCN+OO-CNNCOCNCOCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s9;s6;w12;s13;s14;d15;s15;s17;s18;d19;s19;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₅ClN₄O₅
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	2.56905
Area:	621.571
Solvation:	-12.9702
Coulombic:	-56.6792

Bond Count [?]

All:	28
Single:	18
Double:	10
Rotors:	9
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	390.778
H-Bond Donors:	2
H-Bond Acceptors:	9
XLogP:	3.47
LogP (Chemaxon):	2.39

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