ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7493475

Cc1ccccc1C(=O)Nc2ccc(cc2)C(=O)NNC(=O)CCC(=O)OCCc3ccccc3

Chemical ID:

7493475

Name [?]:

phenethyl 4-[N'-[4-(2-methylbenzoyl)aminobenzoyl]hydrazino]-4-oxo-butanoate

SMILES [?]:

Cc1ccccc1C(=O)Nc2ccc(cc2)C(=O)NNC(=O)CCC(=O)OCCc3ccccc3

InChi [?]:

InChI=1/C27H27N3O5/c1-19-7-5-6-10-23(19)27(34)28-22-13-11-21(12-14-22)26(33)30-29-24(31)15-16-25(32)35-18-17-20-8-3-2-4-9-20/h2-14H,15-18H2,1H3,(H,28,34)(H,29,31)(H,30,33)

InChi Info:

AuxInfo=1/1/N:1,33,32,34,4,5,3,31,35,6,13,15,12,16,23,24,29,28,2,30,14,11,7,21,25,17,8,10,20,19,22,26,18,9,27/E:(3,4)(8,9)(11,12)(13,14)/rA:35nCCCCCCCCONCCCCCCCONNCOCCCOOCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s10;s11;d12;s13;d14;d11s15;s14;d17;s17;s19;s20;d21;s21;s23;s24;d25;s25;s27;s28;s29;s30;d31;s32;d33;d30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₇N₃O₅
All Atoms:	62
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	14.4265
Area:	777.903
Solvation:	-5.02109
Coulombic:	-77.2258

Bond Count [?]

All:	37
Single:	24
Double:	13
Rotors:	14
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	473.521
H-Bond Donors:	3
H-Bond Acceptors:	8
XLogP:	4.27
LogP (Chemaxon):	3.69

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