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Chemical ID: 7020809

CCCN1c2ccccc2C(=NNC(=O)CCCNC(=O)c3cccc(c3)[N+](=O)[O-])C1=O

Chemical ID:

7020809

Name [?]:

3-nitro-N-[3-[(2-oxo-1-propyl-indolin-3-ylidene)aminocarbamoyl]propyl]benzamide

SMILES [?]:

CCCN1c2ccccc2C(=NNC(=O)CCCNC(=O)c3cccc(c3)[N+](=O)[O-])C1=O

InChi [?]:

InChI=1/C22H23N5O5/c1-2-13-26-18-10-4-3-9-17(18)20(22(26)30)25-24-19(28)11-6-12-23-21(29)15-7-5-8-16(14-15)27(31)32/h3-5,7-10,14H,2,6,11-13H2,1H3,(H,23,29)(H,24,28)

InChi Info:

AuxInfo=1/1/N:1,2,8,7,24,17,23,25,9,6,16,18,3,27,22,26,10,5,14,11,20,31,19,13,12,4,28,15,21,32,29,30/E:(31,32)/CRV:27.5/rA:32nCCCNCCCCCCCNNCOCCCNCOCCCCCCN+OO-CO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;w11;s12;s13;d14;s14;s16;s17;s18;s19;d20;s20;s22;d23;s24;d25;d22s26;s26;d28;s28;s4s11;d31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₃N₅O₅
All Atoms:	55
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	7.82096
Area:	714.685
Solvation:	-10.0462
Coulombic:	-69.666

Bond Count [?]

All:	34
Single:	23
Double:	11
Rotors:	11
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	437.449
H-Bond Donors:	2
H-Bond Acceptors:	10
XLogP:	3.24
LogP (Chemaxon):	2.52

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

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Chemical Mix	Source	External ID	Descriptor	Value