ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 3980294

CCCCN1C(=O)C2C(NC(C2C1=O)(C(C)O)C(=O)O)c3ccc(cc3)C(=O)OC

Chemical ID:

3980294

Name [?]:

7-butyl-4-(1-hydroxyethyl)-2-(4-methoxycarbonylphenyl)-6,8-dioxo-3,7-diazabicyclo[3.3.0]octane-4-carboxylic acid

SMILES [?]:

CCCCN1C(=O)C2C(NC(C2C1=O)(C(C)O)C(=O)O)c3ccc(cc3)C(=O)OC

InChi [?]:

InChI=1/C21H26N2O7/c1-4-5-10-23-17(25)14-15(18(23)26)21(11(2)24,20(28)29)22-16(14)12-6-8-13(9-7-12)19(27)30-3/h6-9,11,14-16,22,24H,4-5,10H2,1-3H3,(H,28,29)

InChi Info:

AuxInfo=1/1/N:1,16,30,2,3,22,26,23,25,4,15,21,24,8,12,9,6,13,27,18,11,10,5,17,7,14,28,19,20,29/E:(6,7)(8,9)(28,29)/rA:30cCCCCNCOCCNCCCOCCOCOOCCCCCCCOOC/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;s10;s8s11;s5s12;d13;s11;s15;s15;s11;d18;s18;s9;s21;d22;s23;d24;d21s25;s24;d27;s27;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₆N₂O₇
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	5

ZAP Information [?]

Total:	8.52297
Area:	616.068
Solvation:	-6.87872
Coulombic:	-94.5114

Bond Count [?]

All:	32
Single:	25
Double:	7
Rotors:	8
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	418.44
H-Bond Donors:	3
H-Bond Acceptors:	9
XLogP:	0.34
LogP (Chemaxon):	-1.67

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