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Chemical ID: 7020899

CCCCN1c2ccccc2C(=NNC(=O)CCCNC(=O)c3ccc(cc3)[N+](=O)[O-])C1=O

Chemical ID:

7020899

Name [?]:

N-[3-[(1-butyl-2-oxo-indolin-3-ylidene)aminocarbamoyl]propyl]-4-nitro-benzamide

SMILES [?]:

CCCCN1c2ccccc2C(=NNC(=O)CCCNC(=O)c3ccc(cc3)[N+](=O)[O-])C1=O

InChi [?]:

InChI=1/C23H25N5O5/c1-2-3-15-27-19-8-5-4-7-18(19)21(23(27)31)26-25-20(29)9-6-14-24-22(30)16-10-12-17(13-11-16)28(32)33/h4-5,7-8,10-13H,2-3,6,9,14-15H2,1H3,(H,24,30)(H,25,29)

InChi Info:

AuxInfo=1/1/N:1,2,3,9,8,18,10,7,17,24,28,25,27,19,4,23,26,11,6,15,12,21,32,20,14,13,5,29,16,22,33,30,31/E:(10,11)(12,13)(32,33)/CRV:28.5/rA:33nCCCCNCCCCCCCNNCOCCCNCOCCCCCCN+OO-CO/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;w12;s13;s14;d15;s15;s17;s18;s19;s20;d21;s21;s23;d24;s25;d26;d23s27;s26;d29;s29;s5s12;d32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₅N₅O₅
All Atoms:	58
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	8.71587
Area:	747.548
Solvation:	-9.97281
Coulombic:	-70.2956

Bond Count [?]

All:	35
Single:	24
Double:	11
Rotors:	12
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	451.475
H-Bond Donors:	2
H-Bond Acceptors:	10
XLogP:	3.81
LogP (Chemaxon):	2.92

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