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Chemical ID: 4127813

Cc1ccc(cc1[N+](=O)[O-])C(=O)NN=C2c3cc(ccc3N(C2=O)Cc4ccccc4)[N+](=O)[O-]

Chemical ID:

4127813

Name [?]:

N-(1-benzyl-5-nitro-2-oxo-indolin-3-ylidene)amino-4-methyl-3-nitro-benzamide

SMILES [?]:

Cc1ccc(cc1[N+](=O)[O-])C(=O)NN=C2c3cc(ccc3N(C2=O)Cc4ccccc4)[N+](=O)[O-]

InChi [?]:

InChI=1/C23H17N5O6/c1-14-7-8-16(11-20(14)28(33)34)22(29)25-24-21-18-12-17(27(31)32)9-10-19(18)26(23(21)30)13-15-5-3-2-4-6-15/h2-12H,13H2,1H3,(H,25,29)

InChi Info:

AuxInfo=1/1/N:1,29,28,30,27,31,3,4,19,20,6,17,25,2,26,5,18,16,21,7,15,11,23,14,13,22,32,8,12,24,33,34,9,10/E:(3,4)(5,6)(31,32)(33,34)/CRV:27.5,28.5/rA:34nCCCCCCCN+OO-CONNCCCCCCCNCOCCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s5;d11;s11;s13;w14;s15;s16;d17;s18;d19;d16s20;s21;s15s22;d23;s22;s25;s26;d27;s28;d29;d26s30;s18;d32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₇N₅O₆
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	0.094492
Area:	666.994
Solvation:	-16.5804
Coulombic:	-57.7496

Bond Count [?]

All:	37
Single:	23
Double:	14
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	459.411
H-Bond Donors:	1
H-Bond Acceptors:	11
XLogP:	4.48
LogP (Chemaxon):	4.55

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

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Chemical Mix	Source	External ID	Descriptor	Value