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Chemical ID: 7020885

c1cc(ccc1C(=O)NCCCC(=O)NN=C2c3cc(ccc3NC2=O)Br)[N+](=O)[O-]

Chemical ID:

7020885

Name [?]:

N-[3-[(5-bromo-2-oxo-indolin-3-ylidene)aminocarbamoyl]propyl]-4-nitro-benzamide

SMILES [?]:

c1cc(ccc1C(=O)NCCCC(=O)NN=C2c3cc(ccc3NC2=O)Br)[N+](=O)[O-]

InChi [?]:

InChI=1/C19H16BrN5O5/c20-12-5-8-15-14(10-12)17(19(28)22-15)24-23-16(26)2-1-9-21-18(27)11-3-6-13(7-4-11)25(29)30/h3-8,10H,1-2,9H2,(H,21,27)(H,23,26)(H,22,24,28)

InChi Info:

AuxInfo=1/1/N:11,12,1,5,21,2,4,22,10,19,6,20,3,18,23,13,17,7,25,27,9,24,15,16,28,14,8,26,29,30/E:(3,4)(6,7)(29,30)/CRV:25.5/rA:30nCCCCCCCONCCCCONNCCCCCCCNCOBrN+OO-/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;s10;s11;s12;d13;s13;s15;w16;s17;s18;d19;s20;d21;d18s22;s23;s17s24;d25;s20;s3;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₆BrN₅O₅
All Atoms:	46
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	7.02747
Area:	684.355
Solvation:	-10.0814
Coulombic:	-72.994

Bond Count [?]

All:	32
Single:	21
Double:	11
Rotors:	9
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	474.265
H-Bond Donors:	3
H-Bond Acceptors:	10
XLogP:	3.12
LogP (Chemaxon):	2.74

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