ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4682180

Cc1ccc(cc1)NC(=O)CN2c3ccccc3C(=NNC(=O)c4cc(ccc4O)[N+](=O)[O-])C2=O

Chemical ID:

4682180

Name [?]:

2-hydroxy-5-nitro-N-[2-oxo-1-(p-tolylcarbamoylmethyl)indolin-3-ylidene]amino-benzamide

SMILES [?]:

Cc1ccc(cc1)NC(=O)CN2c3ccccc3C(=NNC(=O)c4cc(ccc4O)[N+](=O)[O-])C2=O

InChi [?]:

InChI=1/C24H19N5O6/c1-14-6-8-15(9-7-14)25-21(31)13-28-19-5-3-2-4-17(19)22(24(28)33)26-27-23(32)18-12-16(29(34)35)10-11-20(18)30/h2-12,30H,13H2,1H3,(H,25,31)(H,27,32)

InChi Info:

AuxInfo=1/1/N:1,16,15,17,14,3,7,4,6,27,28,25,11,2,5,26,18,24,13,29,9,19,22,34,8,20,21,12,31,30,10,23,35,32,33/E:(6,7)(8,9)(34,35)/CRV:29.5/rA:35nCCCCCCCNCOCNCCCCCCCNNCOCCCCCCON+OO-CO/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s18;w19;s20;s21;d22;s22;s24;d25;s26;d27;d24s28;s29;s26;d31;s31;s12s19;d34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₁₉N₅O₆
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	3.93208
Area:	694.573
Solvation:	-13.4322
Coulombic:	-80.5257

Bond Count [?]

All:	38
Single:	24
Double:	14
Rotors:	8
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	473.438
H-Bond Donors:	3
H-Bond Acceptors:	11
XLogP:	3.97
LogP (Chemaxon):	4.27

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