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Chemical ID: 7020804

CCN1c2ccccc2C(=NNC(=O)CCCNC(=O)c3cccc(c3)[N+](=O)[O-])C1=O

Chemical ID:

7020804

Name [?]:

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

SMILES [?]:

CCN1c2ccccc2C(=NNC(=O)CCCNC(=O)c3cccc(c3)[N+](=O)[O-])C1=O

InChi [?]:

InChI=1/C21H21N5O5/c1-2-25-17-10-4-3-9-16(17)19(21(25)29)24-23-18(27)11-6-12-22-20(28)14-7-5-8-15(13-14)26(30)31/h3-5,7-10,13H,2,6,11-12H2,1H3,(H,22,28)(H,23,27)

InChi Info:

AuxInfo=1/1/N:1,2,7,6,23,16,22,24,8,5,15,17,26,21,25,9,4,13,10,19,30,18,12,11,3,27,14,20,31,28,29/E:(30,31)/CRV:26.5/rA:31nCCNCCCCCCCNNCOCCCNCOCCCCCCN+OO-CO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;w10;s11;s12;d13;s13;s15;s16;s17;s18;d19;s19;s21;d22;s23;d24;d21s25;s25;d27;s27;s3s10;d30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₁N₅O₅
All Atoms:	52
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	7.16176
Area:	689.266
Solvation:	-10.0699
Coulombic:	-69.2569

Bond Count [?]

All:	33
Single:	22
Double:	11
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	423.422
H-Bond Donors:	2
H-Bond Acceptors:	10
XLogP:	2.88
LogP (Chemaxon):	2.06

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