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Chemical ID: 6611923

CC(C)(C)c1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)c3cccc(c3)[N+](=O)[O-]

Chemical ID:

6611923

Name [?]:

[4-[(3-nitrobenzoyl)aminoiminomethyl]phenyl] 4-tert-butylbenzoate

SMILES [?]:

CC(C)(C)c1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)c3cccc(c3)[N+](=O)[O-]

InChi [?]:

InChI=1/C25H23N3O5/c1-25(2,3)20-11-9-18(10-12-20)24(30)33-22-13-7-17(8-14-22)16-26-27-23(29)19-5-4-6-21(15-19)28(31)32/h4-16H,1-3H3,(H,27,29)

InChi Info:

AuxInfo=1/1/N:1,3,4,27,26,28,16,18,7,9,6,10,15,19,30,20,17,8,25,5,29,14,23,11,2,21,22,31,24,12,32,33,13/E:(1,2,3)(7,8)(9,10)(11,12)(13,14)(31,32)/CRV:28.5/rA:33nCCCCCCCCCCCOOCCCCCCCNNCOCCCCCCN+OO-/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;d15;s16;d17;d14s18;s17;w20;s21;s22;d23;s23;s25;d26;s27;d28;d25s29;s29;d31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₃N₃O₅
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	7.74518
Area:	705.619
Solvation:	-9.89528
Coulombic:	-51.8778

Bond Count [?]

All:	35
Single:	22
Double:	13
Rotors:	9
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	445.467
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	7.08
LogP (Chemaxon):	6.05

Name Annotations

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

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