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Chemical ID: 4682177

C=CCN1c2ccccc2C(=NNC(=O)c3cc(ccc3O)[N+](=O)[O-])C1=O

Chemical ID:

4682177

Name [?]:

N-(1-allyl-2-oxo-indolin-3-ylidene)amino-2-hydroxy-5-nitro-benzamide

SMILES [?]:

C=CCN1c2ccccc2C(=NNC(=O)c3cc(ccc3O)[N+](=O)[O-])C1=O

InChi [?]:

InChI=1/C18H14N4O5/c1-2-9-21-14-6-4-3-5-12(14)16(18(21)25)19-20-17(24)13-10-11(22(26)27)7-8-15(13)23/h2-8,10,23H,1,9H2,(H,20,24)

InChi Info:

AuxInfo=1/1/N:1,2,8,7,9,6,19,20,3,17,18,10,16,5,21,11,14,26,12,13,4,23,22,15,27,24,25/E:(26,27)/CRV:22.5/rA:27nCCCNCCCCCCCNNCOCCCCCCON+OO-CO/rB:d1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;w11;s12;s13;d14;s14;s16;d17;s18;d19;d16s20;s21;s18;d23;s23;s4s11;d26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₄N₄O₅
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	2.41173
Area:	558.777
Solvation:	-11.5577
Coulombic:	-62.0841

Bond Count [?]

All:	29
Single:	18
Double:	11
Rotors:	6
Chiral:	1
Rigid Segments:	5

Chemical Properties

Molecular Weight:	366.328
H-Bond Donors:	2
H-Bond Acceptors:	9
XLogP:	3.41
LogP (Chemaxon):	3.46

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

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

Chemical Mix	Source	External ID	Descriptor	Value