ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7020898

CC(C)CN1c2ccccc2C(=NNC(=O)CCCNC(=O)c3ccc(cc3)[N+](=O)[O-])C1=O

Chemical ID:

7020898

Name [?]:

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

SMILES [?]:

CC(C)CN1c2ccccc2C(=NNC(=O)CCCNC(=O)c3ccc(cc3)[N+](=O)[O-])C1=O

InChi [?]:

InChI=1/C23H25N5O5/c1-15(2)14-27-19-7-4-3-6-18(19)21(23(27)31)26-25-20(29)8-5-13-24-22(30)16-9-11-17(12-10-16)28(32)33/h3-4,6-7,9-12,15H,5,8,13-14H2,1-2H3,(H,24,30)(H,25,29)

InChi Info:

AuxInfo=1/1/N:1,3,9,8,18,10,7,17,24,28,25,27,19,4,2,23,26,11,6,15,12,21,32,20,14,13,5,29,16,22,33,30,31/E:(1,2)(9,10)(11,12)(32,33)/CRV:28.5/rA:33nCCCCNCCCCCCCNNCOCCCNCOCCCCCCN+OO-CO/rB:s1;s2;s2;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:	8.26613
Area:	728.005
Solvation:	-9.934
Coulombic:	-70.2898

Bond Count [?]

All:	35
Single:	24
Double:	11
Rotors:	11
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	451.475
H-Bond Donors:	2
H-Bond Acceptors:	10
XLogP:	3.54
LogP (Chemaxon):	2.93

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value