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Chemical ID: 7020798

c1cc(cc(c1)[N+](=O)[O-])C(=O)NCCCC(=O)NN=C2c3cc(cc(c3NC2=O)Cl)Cl

Chemical ID:

7020798

Name [?]:

N-[3-[(5,7-dichloro-2-oxo-indolin-3-ylidene)aminocarbamoyl]propyl]-3-nitro-benzamide

SMILES [?]:

c1cc(cc(c1)[N+](=O)[O-])C(=O)NCCCC(=O)NN=C2c3cc(cc(c3NC2=O)Cl)Cl

InChi [?]:

InChI=1/C19H15Cl2N5O5/c20-11-8-13-16(14(21)9-11)23-19(29)17(13)25-24-15(27)5-2-6-22-18(28)10-3-1-4-12(7-10)26(30)31/h1,3-4,7-9H,2,5-6H2,(H,22,28)(H,24,27)(H,23,25,29)

InChi Info:

AuxInfo=1/1/N:1,14,2,6,15,13,4,22,24,3,23,5,21,25,16,26,20,10,28,31,30,12,27,18,19,7,17,11,29,8,9/E:(30,31)/CRV:26.5/rA:31nCCCCCCN+OO-CONCCCCONNCCCCCCCNCOClCl/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;d10;s10;s12;s13;s14;s15;d16;s16;s18;w19;s20;s21;d22;s23;d24;d21s25;s26;s20s27;d28;s25;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₅Cl₂N₅O₅
All Atoms:	46
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	8.08158
Area:	720.913
Solvation:	-9.94125
Coulombic:	-73.0213

Bond Count [?]

All:	33
Single:	22
Double:	11
Rotors:	9
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	464.259
H-Bond Donors:	3
H-Bond Acceptors:	10
XLogP:	3.56
LogP (Chemaxon):	2.33

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

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