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Chemical ID: 7020808

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

Chemical ID:

7020808

Name [?]:

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

SMILES [?]:

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

InChi [?]:

InChI=1/C24H27N5O5/c1-16(2)12-14-28-20-10-4-3-9-19(20)22(24(28)32)27-26-21(30)11-6-13-25-23(31)17-7-5-8-18(15-17)29(33)34/h3-5,7-10,15-16H,6,11-14H2,1-2H3,(H,25,31)(H,26,30)

InChi Info:

AuxInfo=1/1/N:1,3,10,9,26,19,25,27,11,8,18,4,20,5,29,2,24,28,12,7,16,13,22,33,21,15,14,6,30,17,23,34,31,32/E:(1,2)(33,34)/CRV:29.5/rA:34nCCCCCNCCCCCCCNNCOCCCNCOCCCCCCN+OO-CO/rB:s1;s2;s2;s4;s5;s6;s7;d8;s9;d10;d7s11;s12;w13;s14;s15;d16;s16;s18;s19;s20;s21;d22;s22;s24;d25;s26;d27;d24s28;s28;d30;s30;s6s13;d33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₇N₅O₅
All Atoms:	61
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	8.99127
Area:	759.562
Solvation:	-9.99779
Coulombic:	-70.246

Bond Count [?]

All:	36
Single:	25
Double:	11
Rotors:	12
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	465.502
H-Bond Donors:	2
H-Bond Acceptors:	10
XLogP:	4.32
LogP (Chemaxon):	3.25

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