ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6647487

CCCCOc1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)c3cccc(c3)[N+](=O)[O-]

Chemical ID:

6647487

Name [?]:

[4-[(3-nitrobenzoyl)aminoiminomethyl]phenyl] 4-butoxybenzoate

SMILES [?]:

CCCCOc1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)c3cccc(c3)[N+](=O)[O-]

InChi [?]:

InChI=1/C25H23N3O6/c1-2-3-15-33-22-13-9-19(10-14-22)25(30)34-23-11-7-18(8-12-23)17-26-27-24(29)20-5-4-6-21(16-20)28(31)32/h4-14,16-17H,2-3,15H2,1H3,(H,27,29)

InChi Info:

AuxInfo=1/1/N:1,2,3,28,27,29,17,19,8,10,16,20,7,11,4,31,21,18,9,26,30,6,15,24,12,22,23,32,25,13,33,34,5,14/E:(7,8)(9,10)(11,12)(13,14)(31,32)/CRV:28.5/rA:34nCCCCOCCCCCCCOOCCCCCCCNNCOCCCCCCN+OO-/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s14;s15;d16;s17;d18;d15s19;s18;w21;s22;s23;d24;s24;s26;d27;s28;d29;d26s30;s30;d32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₃N₃O₆
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	7.39557
Area:	742.868
Solvation:	-11.1761
Coulombic:	-58.2408

Bond Count [?]

All:	36
Single:	23
Double:	13
Rotors:	12
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	461.467
H-Bond Donors:	1
H-Bond Acceptors:	9
XLogP:	6.53
LogP (Chemaxon):	5.38

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