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Chemical ID: 7020900

CC(C)CCN1c2ccccc2C(=NNC(=O)CCCNC(=O)c3ccc(cc3)[N+](=O)[O-])C1=O

Chemical ID:

7020900

Name [?]:

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

SMILES [?]:

CC(C)CCN1c2ccccc2C(=NNC(=O)CCCNC(=O)c3ccc(cc3)[N+](=O)[O-])C1=O

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,3,10,9,19,11,8,18,25,29,26,28,4,20,5,2,24,27,12,7,16,13,22,33,21,15,14,6,30,17,23,34,31,32/E:(1,2)(9,10)(11,12)(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;s27;d30;s30;s6s13;d33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	9.04405
Area:	760.865
Solvation:	-9.97759
Coulombic:	-70.5606

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