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Chemical ID: 7020793

c1cc(cc(c1)[N+](=O)[O-])C(=O)NCCCC(=O)NN=C2c3cc(ccc3NC2=O)Br

Chemical ID:

7020793

Name [?]:

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

SMILES [?]:

c1cc(cc(c1)[N+](=O)[O-])C(=O)NCCCC(=O)NN=C2c3cc(ccc3NC2=O)Br

InChi [?]:

InChI=1/C19H16BrN5O5/c20-12-6-7-15-14(10-12)17(19(28)22-15)24-23-16(26)5-2-8-21-18(27)11-3-1-4-13(9-11)25(29)30/h1,3-4,6-7,9-10H,2,5,8H2,(H,21,27)(H,23,26)(H,22,24,28)

InChi Info:

AuxInfo=1/1/N:1,14,2,6,15,24,25,13,4,22,3,23,5,21,26,16,20,10,28,30,12,27,18,19,7,17,11,29,8,9/E:(29,30)/CRV:25.5/rA:30nCCCCCCN+OO-CONCCCCONNCCCCCCCNCOBr/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;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	7.25749
Area:	683.713
Solvation:	-9.83533
Coulombic:	-72.9787

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

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Chemical Mix	Source	External ID	Descriptor	Value