ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4129618

Cc1ccc(cc1)C(=O)Oc2ccc3ccccc3c2C=NNC(=O)C(C)Oc4ccc(cc4)[N+](=O)[O-]

Chemical ID:

4129618

Name [?]:

[1-[2-(4-nitrophenoxy)propanoylaminoiminomethyl]-2-naphthyl] 4-methylbenzoate

SMILES [?]:

Cc1ccc(cc1)C(=O)Oc2ccc3ccccc3c2C=NNC(=O)C(C)Oc4ccc(cc4)[N+](=O)[O-]

InChi [?]:

InChI=1/C28H23N3O6/c1-18-7-9-21(10-8-18)28(33)37-26-16-11-20-5-3-4-6-24(20)25(26)17-29-30-27(32)19(2)36-23-14-12-22(13-15-23)31(34)35/h3-17,19H,1-2H3,(H,30,32)

InChi Info:

AuxInfo=1/1/N:1,27,16,17,15,18,3,7,4,6,13,31,33,30,34,12,21,2,26,14,5,32,29,19,20,11,24,8,22,23,35,25,9,36,37,28,10/E:(7,8)(9,10)(12,13)(14,15)(34,35)/CRV:31.5/rA:37cCCCCCCCCOOCCCCCCCCCCCNNCOCCOCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;d12;s13;s14;d15;s16;d17;d14s18;d11s19;s20;w21;s22;s23;d24;s24;s26;s26;s28;s29;d30;s31;d32;d29s33;s32;d35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₃N₃O₆
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	1

ZAP Information [?]

Total:	7.35418
Area:	721.945
Solvation:	-10.6944
Coulombic:	-59.3795

Bond Count [?]

All:	40
Single:	25
Double:	15
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	497.499
H-Bond Donors:	1
H-Bond Acceptors:	9
XLogP:	7.18
LogP (Chemaxon):	6.21

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